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Journal articles on the topic 'Effect of solvents on electronic transitions'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Perusic-Janjic, Nada, Jevrem Janjic, and Sanja Podunavac-Kuzmanovic. "Solvent effect on electronic absorption spectra of some 2-aminobenzimidazoles." Acta Periodica Technologica, no. 33 (2002): 93–99. http://dx.doi.org/10.2298/apt0233093p.

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The effect of protic and aprotic solvents on electronic apsorption spectra of 1-(3-X-benzil)-2-aminobenzimidazoles (X=CH3;OCH3; Cl) was examined. UV-apsorption spectra (200-400 nm) were recorded in five protic and four aprotic solvents. Batochromic shift of absorption maxima, ?max, occurs from the solvent with the highest proton-donor ability to the proton acceptor solvent (from water to DMSO). Positions of absortion maxima in various solvents are in correlation with the dielectric constant of the solvent. In order to explain the obtained results, the ultraviolet absorption frequences of the e

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2

Moustafa, Hussein, M. F. Shibl, Rifaat Hilal, Laila I. Ali, and Sheimaa Abdel Halim. "Electronic Absorption Spectra of Some Triazolopyrimidine Derivatives." International Journal of Spectroscopy 2011 (April 26, 2011): 1–8. http://dx.doi.org/10.1155/2011/394948.

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The electronic absorption spectra of triazolo pyrimidine and some of its derivatives were measured in polar as well as nonpolar solvents. Assignment of the observed transitions is facilitated via molecular orbital calculations. Charge density distributions, dipole moments, and the extent of delocalization of the MOS were used to interpret the observed solvent effects. The observed transitions are assigned as charge transfer (CT), localized, and delocalized according to the contribution of the various configurations in the CI-states. The correspondence between the calculated and experimental tr

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3

Nikolic, Jasmina, Gordana Uscumlic, and Vera Krstic. "Solvent effect on electronic absorption spectra of cyclohex-1-enylcarboxylic and 2-methylcyclohex-1-enylcarboxylic acids." Journal of the Serbian Chemical Society 65, no. 5-6 (2000): 353–59. http://dx.doi.org/10.2298/jsc0006353n.

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The ultraviolet absorption spectra of cyclohex-1-enylcarboxylic acid and 2- methylcyclohex-1-enylcarboxylic acid were determined in six protic and nine aprotic solvents in the wavelength range from 200 to 400 nm. The position of the ?max of the two examined acids showed that the ultraviolet absorption maximums of cyclohex-1-enylcarboxylic acid were at consistently longer wavelengths in protic solvents than those of methylcyclohex-1-enylcarboxylic acid. The opposite was true in aprotic solvents. In order to explain the obtained results, the ultraviolet absorption frequencies of the electronic t

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4

Jankulovska, Mirjana, Lidija Šoptrajanova, Ilinka Spirevska, Katica Čolančevska-Ragenoviќ, and Saško Ristovski. "Investigation of solvent effects on electronic absorption spectra of some substituted 1,2,4-triazoline-3-thiones." Macedonian Journal of Chemistry and Chemical Engineering 29, no. 1 (2010): 43. http://dx.doi.org/10.20450/mjcce.2010.171.

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The influence of the polarity of the solvent and hydrogen bonding on the electronic absorption spectra of some previously synthesized substituted 1,2,4-triazoline-3-thiones was studied. The electronic absorption spectra of investigated compounds were recorded in the region from 190 nm to 360 nm in eight protic (water, ethylene glycol, methanol, ethanol, propan-1-ol, propan-2-ol, butan-1-ol and tert-butanol) and five aprotic (acetonitrile, chloroform, dimethylsulfoxide, dimethylformamide and dioxane) solvents. Their absorption maxima appeared in the region between 250 nm and 260 nm as a result

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5

Debashree, Singh, Chatterjee Abhik, Chall Sayantani, et al. "Spectroscopic study of photo-physical parameters of dyes in different solvents environment." Education in Chemical Science and Technology Vol. 12, Feb 2023 (2023): 120–29. https://doi.org/10.5281/zenodo.7777314.

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Department of Chemistry, Haldia Institute of Technology, Haldia, West Bengal, India. Department of Chemistry, Raigang University, Uttar Dinajpur, West Bengal, India. <em>Email id*- </em><em>pijuskhatua@gmail.com</em> (corresponding Author) <em>Email id*- </em><em>abhikchemistry@gmail.com</em> (corresponding Author) Surrounding condition has a great role on the spectral characteristics of photosensitive dyes. Solvents having different characteristic and influence in the change of both ground and excited state of photo sensitive dyes as solvent molecules interact with the probe molecule in diffe

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6

Oladipo, S. D., N. O. Obi-Egbedi, M. D. Adeoye, N. D. Ojo, and A. A. Badeji. "Studies on the effect of solvents on the electronic absorption spectra of 4-phenylmorpholine and 1-phenylpyrrole." Scientia Africana 22, no. 1 (2023): 243–54. http://dx.doi.org/10.4314/sa.v22i1.21.

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The Ultraviolet-Visible (UV) spectra of 4-phenylmorpholine and 1-phenylpyrrole in different solvents have been studied. The molar absorptivities and oscillator strengths were determined. Also, quantum chemical calculations were carried out using time-dependent density functional theory with Beck-3-Lee-Yang-Parr exchange-correlation functional with a 6-31G* basis set (TDDFT/B3LYP/6- 31G*) for the optimized structures of the compounds. On the basis of this, the dipole moment, dihedral angle, oscillator strength, and singlet excited state of these compounds were determined in different solvents o

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7

Hamad., M. Adress. Hasan, S. Muftah Huda та Hemdan. Ahmed Nada. "Study the effect of some solvents on the λmax and absorbance of bromo phenol blue and phenol red indicators". Study the effect of some solvents on the λmax and absorbance of bromo phenol blue and phenol red indicators 3, № 1 (2021): 894–901. https://doi.org/10.36811/jca.2021.110034.

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This study which carried out on some indicators including (Phenol red and Bromo phenol Blue). Different solvents were used including (Methanol, propanol, DMF and DMSO). The effect of solvents on the λ <sub>max</sub> and absorbance values were investigated. The results recorded that the λmax values were effected and changed according to the polarities of the applied solvents. Also, the obtained results showed changes in the absorbance values after applied solvents compared with the original absorbance values. https://www.raftpubs.com/jca-chemistry/articles/jca_raft1034.p

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8

A.A, Akande. "Effects of Solvents on the Electronic and Molecular Properties of 4-((2-Methyl-4-Nitrophenyl) Imino Methyl)Phenol." International Journal of Advances in Scientific Research and Engineering 5, no. 8 (2019): 102–8. https://doi.org/10.31695/IJASRE.2019.33455.

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<em>Schiff bases are known to possess antiviral, antifungal, antibacterial, enzymatic and other significant biological properties. They also chelate metals to form complexes that have been used in industrial processes. Schiff bases are also important in modern energy applications due to their photometric and thermochemical properties. The basis of their applications depends on the molecular and electronic properties hence it is important to study how solvents perturb these properties. Therefore, this work is aimed at studying the electronic and molecular properties of a Schiff base. The effect

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Tomin, V. I., K. Hubisz, and Z. Mudryka. "Anomalous Inhomogeneous Broadening of Electronic Spectra of Molecules with Internal Charge Transfer." Zeitschrift für Naturforschung A 58, no. 9-10 (2003): 529–36. http://dx.doi.org/10.1515/zna-2003-9-1009.

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Excited states with internal charge transfer of some molecules show an anomalously strong inhomogeneous broadening of their electronic spectra. Here such an inhomogeneous broadening for N, N-dimethylaminobenzonithrile (DMABN) was studied. The spectral inhomogeneity for DMABN in some polar solvents reaches 140 - 150 nm.The interpretation of the obtained results is based on treating a solution as a set of chemically identical solvates with a luminophor molecule in the centre, having different energies of the pure electronic transitions. The inhomogeneity arises due to an intermolecular effect of

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10

Drmanic, Sasa, Jasmina Nikolic, Aleksandar Marinkovic, Gavrilo Sekularac, and Bratislav Jovanovic. "The effects of solvents and structure on the electronic absorption spectra of the isomeric pyridine carboxylic acid N-oxides." Chemical Industry and Chemical Engineering Quarterly 19, no. 3 (2013): 385–88. http://dx.doi.org/10.2298/ciceq120326073d.

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The ultraviolet absorption spectra of the carboxyl group of three isomeric pyridine carboxylic acids N-oxides (picolinic acid N-oxide, nicotinic acid N-oxide and isonicotinic acid N-oxide) were determined in fourteen solvents in the wavelength range from 200 to 400 nm. The position of the absorption maxima (?max) of the examined acids showed that the ultraviolet absorption maximum wavelengths of picolinic acid N-oxide are the shortest, and those of isonicotinic acid N-oxide acid are the longest. In order to analyze the solvent effect on the obtained absorption spectra, the ultraviolet absorpti

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11

Y., M. ISSA, F. EL-HAWARY W., E. MOUSTAFA M., and REFAAT M. "Spectroscopic Studies on some New Azo Dyes derived from 4-Methylesculetin and their Biological Activity." Journal of Indian Chemical Society Vol. 74, Oct 1997 (1997): 777–80. https://doi.org/10.5281/zenodo.5896844.

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Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt Chemistry Department, Faculty of Science, Benha University, Egypt <em>Manuscript received 18 June 1996, accepted 4 December 1996</em> Some new mono azo dyes derived from 6,7-dihydroxy-4-methylcoumarin have been prepared and their electronic absorption spectra have been investigated in organic solvents of varying polarities. The spectra, in ethanol, display mainly five absorption bands which are assigned to their appropriate electronic transitions. The effect of substituents on the absorption spectra have been investigated.

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12

Cattana, Rosa, Juana J. Silber, and Jorge Anunziata. "Dielectric enrichment in binary solvent mixtures. The intramolecular hydrogen bond in N-alkyl-substituted o-nitroanilines. Substituent effects." Canadian Journal of Chemistry 70, no. 10 (1992): 2677–82. http://dx.doi.org/10.1139/v92-337.

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In this work we report solvatochromism studies on o-nitroaniline and several N-alkyl-o-nitroaniline derivatives used as solutes in solvent mixtures of an "inert" nonpolar cosolvent, cyclohexane, and THF as a solvent with hydrogen bond acceptor ability. These studies allowed us to establish the competition between inter- and intramolecular hydrogen bond in solutes. This was done by comparing the magnitude of the local inhomogeneity induced by the solute-in-solvent mixture, that is, "preferential solvation," using Suppan's dielectric enrichment model as modified by us to be applied to electronic

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13

LU, ZHUAN, QIANLING ZHANG, YANGSEN XU, MINGLIANG WANG, and JIANHONG LIU. "DENSITY FUNCTIONAL THEORY/TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON THE STRUCTURES AND SOLVENT EFFECTS ON THE ELECTRONIC SPECTRA OF Ru(II) POLYPYRIDYL COMPLEXES: [Ru(bpy)2(L)]2+ (L = CNOIP, HPIP, DPPZ, TAPIP)." Journal of Theoretical and Computational Chemistry 08, no. 04 (2009): 631–46. http://dx.doi.org/10.1142/s0219633609004976.

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The structures and solvent dependence of electronic spectra of four Ru ( II ) polypyridyl complexes: [ Ru ( bpy )2 CNOIP ]2+, bpy = 2,2-bipyridine and CNOIP = 2-(2-chloro-5-nitrophenyl)imidazo[4,5-f][1,10]phenanthroline (Ru-1); [ Ru ( bpy )2 HPIP ]2+, HPIP = 2-(2-hydroxyphenyl) imidazo[4,5-f][1,10]phenanthroline ( Ru -2); [ Ru ( bpy )2 DPPZ ]2+, DPPZ = dipyrido[3,2:a-2′,3′:c]-phenazine ( Ru -3); [ Ru ( bpy )2 TAPIP ]2+, TAPTP = 4,5,9,18-tetraazaphenanthreno-[9,10-b]triphenylene ( Ru -4) have been carried out by density functional theory/time-dependent density functional theory in vacuum and ni

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14

NARINDER, KUMAR, D. TANEJA A., and P. KUDESIA V. "Effect of Solvents on the Spectra of Carboxyalkyl and Thiazolyl Substituted Thiocarbamides." Journal of Indian Chemical Society Vol. 65, Jan 1988 (1988): 40–43. https://doi.org/10.5281/zenodo.6010506.

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Department of Chemistry, D. N. College, Hisar-125 001 Department of Plant Breeding, Haryana Agricultural University, Hisar-125 004 D. N. (P. G.) College, Meerut <em>Manuscript received 30 June 1981, accepted 4 November 1981</em> Electronic absorption spectra of twenty one carboxyalkyl and thiazolyl substituted thiocarbamides have been examined in a series of solvents covering a broad polarity range i.e. from chloroform (Z 63 2) to methanol (Z 83.6). Transition energies were calculated and plotted against Z-values, a new empirical measurement of solvent polarity A linear rel

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15

Saielli, Giacomo. "TD-DFT Prediction of the Intermolecular Charge-Transfer UV-Vis Spectra of Viologen Salts in Solution." Applied Sciences 10, no. 22 (2020): 8108. http://dx.doi.org/10.3390/app10228108.

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The absorption spectrum of viologen salts in a medium or low polar solvent is an essential feature that influences all its “chromic” applications, whether we are considering thermochromic, electrochromic, photochromic or chemochromic devices. The prediction by quantum chemical methods of such absorption bands, typically observed in the visible range and due to charge transfer (CT) phenomena, is a very challenging problem due to strong solvent effects influencing both the geometry and the electronic transitions. Here we present a computational protocol based on DFT to predict with very high acc

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Cossi, Maurizio, and Vincenzo Barone. "Solvent effect on vertical electronic transitions by the polarizable continuum model." Journal of Chemical Physics 112, no. 5 (2000): 2427–35. http://dx.doi.org/10.1063/1.480808.

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17

Diptanu, Debnath, Purakayastha Atanu, Chowdhury Rupasree, and Kumar Misra Tarun. "Spectral reg ression analysis of solvent parameters on azo-derivatives of 1,3-dimethyl-5-(arylazo)-6-aminouracil and estimation of change in dipole moment from ground to excited state." Journal of Indian Chemical Society 93, Aug 2016 (2016): 989–98. https://doi.org/10.5281/zenodo.5641420.

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Department of Chemistry, National Institute of Technology, Agartala-799 046, Tripura, India <em>E-mail</em> : tkmisra70@yahoo.com Fax : 91-381-2346360 <em>Manuscript received online 08 September 2015, accepted 12 March 2016</em> The electronic absorption maxima (ν<sub>max</sub>) of azo-uracil derivatives of 1,3-dimethyl-5-(arylazo)-6-aminouracil (aryl = -C<sub>6</sub>H<sub>5</sub> (1), -<em>p</em>-CH<sub>3</sub>C<sub>6</sub>H<sub>4</sub> (2), -<em>p</em>-ClC<sub>6</sub>H<sub>4</sub> (3), -<em>p</em>-NO<sub>2</sub>C<sub>6</sub>H<sub>4</sub> (4)) are susceptible to bathochromic/hypsochromic s

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18

M.Adress.Hasan, Hamad, Hamdi .A.Khatab.Ali, and Afaf .M.Shouib. "Aspect on IR and TGA studies on the effect of some complexes solvents prepared by reactions of Arginine with metal ions of Zn(II),Cr(III),Co(II) and Fe(III)." المجلة الليبية العالمية, no. 65 (June 14, 2024): 1–18. http://dx.doi.org/10.37376/glj.vi65.5811.

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Arginine complexes were prepared with some of transition metals in a stoichiometric ratio of 1:2 (Mn+: L), where Mn+ = Fe3+, Cr+3, , Co+2, and Zn2+ ions. The Complexes were characterized by some of physicochemical and spectroscopic techniques as electric conductivity, metal contents, IR, UV–Visible, and molar conductance techniques. Thermal studies were carried out by thermo gravimetric analysis. The stoichiometric ratios of the synthesized complexes were confirmed by using molar ratio method. Solvent effect on the electronic spectra of the arginine ligand was examined using solvents with diff

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Mody, Vicky V., Marzena B. Fitzpatrick, Samantha S. Zabaneh, Roman S. Czernuszewicz, Michał Gałęzowski, and Daniel T. Gryko. "Solvent effects on the electronic and vibrational properties of high-valent oxomolybdenum(V) 5,10,15-triphenylcorrole probed by UV-visible and resonance Raman spectroscopy." Journal of Porphyrins and Phthalocyanines 13, no. 10 (2009): 1040–52. http://dx.doi.org/10.1142/s1088424609001364.

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Solution UV-visible electronic absorption and resonance Raman (RR) scattering spectra in 25 aprotic organic solvents have been measured and analyzed for a high-valent molybdenum( V ) oxo complex of 5,10,15-triphenylcorrole, (MoVO)CorPh3 . Optical absorption data in the visible region show a significant positive solvatochromism upon increasing solvent polarizability (ca. 660 cm-1 for the violet Soret band on going from acetonitrile to carbon disulfide), described by an excellent linear correlation between the bathochromic shifts of corrole π → π* electronic transitions and the solvent refractiv

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Ermolaev, V. L. "The Effect of Ligands and Solvents on Nonradiative Transitions in Semiconductor Quantum Dots (A Review)." Optics and Spectroscopy 125, no. 2 (2018): 256–74. http://dx.doi.org/10.1134/s0030400x18080052.

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21

Xuan, Li Chun, Yuan Ru Guo, and Qing Jiang Pan. "A Theoretical Study on Photosensitizers of Solar-Energy Cell: Transition Metal Carboxyphthalocyanine Complexes." Advanced Materials Research 415-417 (December 2011): 1287–90. http://dx.doi.org/10.4028/www.scientific.net/amr.415-417.1287.

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Transition metal phthalocyanine complexes have been applied in the dye-sensitized solar cells (DSSCs), owing to their high absorbance coefficient in red-light region, good thermodynamic stability and facile synthesis. Structures of carboxyphthalocyanine complexes containing zinc, cadmium and mercury were optimized using the B3LYP functional. The M-N distances (M = Zn, Cd and Hg) were calculated to be 2.03, 2.12 and 2.16 Å, respectively. On the basis of these geometries, the electronic spectra in ethanol were predicted at the time-dependent density functional theory (TD-DFT) level. It was shown

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Jordaan, Maryam A., and Michael Shapi. "Investigation of the solvent-dependent photolysis of a nonnucleoside reverse-transcriptase inhibitor, antiviral agent efavirenz." Antiviral Chemistry and Chemotherapy 25, no. 3 (2017): 94–104. http://dx.doi.org/10.1177/2040206617730170.

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This study sought to investigate the solvent-dependency on the photolysis of efavirenz to gain insight into the photoprocesses involved. The primary mechanisms were firstly the excited-state intramolecular proton transfer (i.e. phototautomerization), which generated the imidic acid phototautomer observed as [M-H]− quasimolecular ion at m/z 314.0070 in the high-performance liquid chromatography–electrospray ionization–time-of-flight mass spectrometry in the negative mode. Secondly, the photoinduced α-cleavage with the loss of a carbonyl group occurred (i.e. photodecarbonylation) to form the pho

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Hasan, Hamad M. I., Aaza I. Yahiya, Safaa S. Hassan, and Mabrouk M. Salama. "Biological Study of Transition Metal Complexes with Adenine Ligand." Proceedings 41, no. 1 (2019): 77. http://dx.doi.org/10.3390/ecsoc-23-06601.

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Adenine complexes were prepared with some of the first series transition metals in a stoichiometric ratio of 1: 2 (Mn+: L), where Mn+ = Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, and Cd2+ ions. The Complexes were characterized by the physicochemical and spectroscopic techniques as electric conductivity, metal contents, IR, UV–Visible, and molar conductance techniques. The stoichiometric ratios of the synthesized complexes were confirmed by using molar ratio method. The dissociation constant of adenine ligand was determined spectrophotometrically. Solvent effect on the electronic spectra of the adenin

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Naka, Kazunari, Akihiro Morita, and Shigeki Kato. "Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution." Journal of Chemical Physics 110, no. 7 (1999): 3484–92. http://dx.doi.org/10.1063/1.478216.

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Deriabina, Alexandra, Tatiana Prutskij, Leticia Castillo Trejo, Maria Patricia Sanchez Gutierrez, and Eduardo Gonzalez Jimenez. "Experimental and Theoretical Study of Fluorescent Properties of Morin." Molecules 27, no. 15 (2022): 4965. http://dx.doi.org/10.3390/molecules27154965.

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Morin (M) is one of the most widely distributed flavonoids with several beneficial effects on human health, and has the potential of being used as a possible treatment for COVID-19. To achieve a better understanding of the process of M dissolution, the fluorescent (FL) emission from M solutions prepared with different polar and nonpolar solvents (methanol, DMSO, and chloroform) was measured and compared with the FL emission from M powder and M crystals. In the FL spectra of the solutions with high M concentration, as well as in the spectra of M in solid state, two features, at 615 nm and 670 n

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N’guessan, Boka, Akpa Essoh, Ganiyou Adenidji, and El Bamba. "Highlighting of Properties of Thermochromy and Photochromy in Salicylideneamines." International Journal of Computational and Theoretical Chemistry 13, no. 1 (2025): 13–24. https://doi.org/10.11648/j.ijctc.20251301.12.

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This research aimed to understand the effects induced by PP, PQ and QQ complexes on the geometry, thermodynamic stability and vibration frequencies of salicylideneamines. It planned to determine the interactions within them. It envisaged identifying the impact of the solvent during the creation of these dimers by analyzing variations in electronic energies and associated dipole moments. To do this, the study utilized exploited DFT combined with sets of basis functions such as those of Pople and the HF method to optimize the geometries of P or Q monomers and PP, PQ or QQ dimers. The results obt

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Astanov, Solikh Khusenovich, Mirzohid Islomovich Daminov, Guzal Karimovana Kasimova, and Rustam Khalilovich Shamsiev. "SPECTROSCOPY OF A NON-L TROSCOPY OF A NON-LUMINESCEN UMINESCENT ASSOCI T ASSOCIATE OF INDIGO CARMINE IN SOLUTIONS." Scientific Reports of Bukhara State University 5, no. 2 (2021): 3–15. http://dx.doi.org/10.52297/2181-1466/2021/5/2/1.

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Introduction. The food dye Indigo Carmine (E-132) was subjected to spectroscopic studies. It is shown that conditions for their participation in Association processes are created in aqueous and binary mixtures of solvents. The absorption bands against the background of the hypochromic effect in their electronic spectra are determined. Experimentally and by quantum chemical calculations, it is established that the dipole moments of the Indigo Carmine dye in the excited state increase up to 40 % and they contribute to the appearance of a strong dipole-dipole interaction, which results in the uni

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Al-Sharuee, Israa, and Ban R. Ali. "Absorption Spectrum and Raman Spectroscopy of Coumarin507 Dye Laser in Different Solvents." Diffusion Foundations and Materials Applications 32 (February 6, 2023): 45–51. http://dx.doi.org/10.4028/p-03l7q1.

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Coumarin dye laser compounds are often used as components in coloring agents and sprays., as well as in the odorization of foods. Therefore, the important of these compounds in many felids leading to growth of several ways aiming to advance the control of pharmaceutical and superficial producing. Solvents play an important role in changing the character of coumarin. The investigated spectral properties, as well as the effect of changing the solvent on this property, have been published. results referred that the molar electronic transition energy increased with decreasing the maximum absorptio

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Naka, Kazunari, Akihiro Morita, and Shigeki Kato. "Solvent electronic polarization effect on the electronic transitions in solution: Charge polarizable reference interaction site model self-consistent field approach." Journal of Chemical Physics 111, no. 2 (1999): 481–91. http://dx.doi.org/10.1063/1.479329.

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Cennamo, Nunzio, Francesco Arcadio, Fiore Capasso, Devid Maniglio, Luigi Zeni, and Alessandra Maria Bossi. "Non-Specific Responsive Nanogels and Plasmonics to Design MathMaterial Sensing Interfaces: The Case of a Solvent Sensor." Sensors 22, no. 24 (2022): 10006. http://dx.doi.org/10.3390/s222410006.

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The combination of non-specific deformable nanogels and plasmonic optical probes provides an innovative solution for specific sensing using a generalistic recognition layer. Soft polyacrylamide nanogels that lack specific selectivity but are characterized by responsive behavior, i.e., shrinking and swelling dependent on the surrounding environment, were grafted to a gold plasmonic D-shaped plastic optical fiber (POF) probe. The nanogel–POF cyclically challenged with water or alcoholic solutions optically reported the reversible solvent-to-phase transitions of the nanomaterial, embodying a prim

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Keum, Sam-Rok, Mun-Suk Hur, Peter M. Kazmaier, and Erwin Buncel. "Thermo- and photochromic dyes: indolino-benzospiropyrans. Part 1. UV–VIS spectroscopic studies of 1,3,3-spiro(2H-1-benzopyran-2,2′-indolines) and the open-chain merocyanine forms; solvatochromism and medium effects on spiro ring formation." Canadian Journal of Chemistry 69, no. 12 (1991): 1940–47. http://dx.doi.org/10.1139/v91-279.

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A kinetic and ultraviolet–visible study of a series of thermo- and photochromic dyes is reported. Ultraviolet irradiation of the indolino-benzospiropyran derivatives 1′–4′ leads to their transformation to the open-chain, colored merocyanine forms, which undergo thermal ring closure into the colorless spiro forms. The rate of this ring closure has been determined in different solvents. Plots of log (rate) vs. the solvent parameter ET are linear but are dependent on the nature of the substituent in the phenyl moiety, which yields information on the electronic character of the ground state (IIa↔I

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Alvarez, Guillermo A., Wolfram Baumann, Frank Neitzel, and V. Rodrigues. "Irregular Pressure Induced Shift of the First UV-Absorption Band of 4-Nitroanisole in CO2 and CHF3." Zeitschrift für Naturforschung A 64, no. 12 (2009): 855–64. http://dx.doi.org/10.1515/zna-2009-1213.

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The first UV-absorption band of the polar molecules trans-4-dimethylamino-4'-nitrostilbene (DMANS), 5-dimethylamino-5'-nitro-2,2'-bithiophene (DMANBT), and 4-nitroanisole (NA), and of the slightly polar pesticide diclofop-methyl in the nonpolar supercritical solvent carbon dioxide (CO2) and in the slightly polar supercritical solvent trifluoromethane (CHF3) was measured in the pressure range from 1.5 to 30 MPa and the temperature range from 298 to 353 K with the purpose of studying the solvent-solute interactions in these molecules. The theory of Liptay for the effect of the solvent on the wav

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Rifana, B. Aysha, Johanan Christian Prasana, S. Muthu, A. Anuradha, and Ahmad Irfan. "Experimental spectroscopy, eco-friendly solvents effect on transitions, reactive sites and biological research on methyl gallate – MTT assay (cytotoxicity)." Journal of Molecular Liquids 371 (February 2023): 121092. http://dx.doi.org/10.1016/j.molliq.2022.121092.

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M., Pandeeswaran, and P. Elango K. "Charge-transfer complexes of ofloxacin, chloropheniramine, azacyclonol and indapamide drugs with 2,3-dichloro-5,6-dicyanobenzoquinone." Journal of Indian Chemical Society Vol. 85, Apr 2008 (2008): 399–405. https://doi.org/10.5281/zenodo.5814898.

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Department of Chemistry, Gandhigram Rural University, Gandhigram-624 302, Tamilnadu, India <em>E-mail :</em> drkpelango@rediffmail.com <em>Manuscript received 6 March 2007, revised 17 January 2008, accepted 21 January 2008</em> Charge-transfer (CT) complexes of ofloxacin, chloropheniramine, azacyclonol and indapamide drugs with 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) were investigated spectrophotometrically in different organic solvents at different temperatures. The spectral characteristics and formation constants of the formed 1 : 1 CT-complexes were examined and discussed in terms of the

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35

Bihdan, O. A., and N. A. Alk Khalaf. "DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione." Current issues in pharmacy and medicine: science and practice 15, no. 2 (2022): 133–39. http://dx.doi.org/10.14739/2409-2932.2022.2.254474.

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The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and quantitative estimates. Undoubtedly, theoretical calculations are useful in solving such an urgent problem of modern chemistry as prototropic equilibria and properties of substances in the gas phase, solutions, and solid-state. The aim of the work – until recently assigned to a theoretical vivification in the infusion of solvents on tautomeric equ

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Kuvshinova, Elizaveta M., Maria A. Bykova, Irina A. Vershinina, Olga V. Gornukhina, Tatyana V. Lyubimova, and Alexander S. Semeikin. "SYNTHESIS AND COORDINATION PROPERTIES OF COBALT COMPLEXES OF 5-PHENYL-2,3,7,8,12,18-HEXAMETHYL-13,17-DIETHYLPORPHYRIN AND ITS NITRO-SUBSTITUTED IN ORGANIC SOLVENTS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 61, no. 7 (2018): 44. http://dx.doi.org/10.6060/ivkkt.20186107.5843.

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5-Phenyl-2,3,7,8,12,18-hexamethyl-13,17-diethylporphyrin (1), 5-phenyl-10,20-dinitro-2,3,7,8,12,18-hexamethyl -13,17-diethylporphyrin (2), 5- (p-nitrophenyl) -2,3,7,8,12,18-hexamethyl-13,17-diethylporphyrin (3) weresynthesized. The kinetics of formation and dissociation of their cobalt complexes in pyridine and acetic acid was studied. It was found that the change in reactivity upon transition from porphyrin 1 to 2 during complexation in acetic acid is due to an increase in the degree of deformation of the tetrapyrrole aromatic nucleus and the electronic effect of nitro groups. This is manifes

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37

Strugatska, M., I. Olyshevets, V. Ovchynnikov, and V. Amirkhanov. "SYNTHESIS AND SPECTRAL PROPERTIES OF LANTANIDE COMPLEXES WITH A NEW TRIPODAL TRIS-CHELATING CAPh LIGAND." Bulletin of Taras Shevchenko National University of Kyiv. Chemistry, no. 1(55) (2018): 35–39. http://dx.doi.org/10.17721/1728-2209.2018.1(55).8.

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A new tripodal tris-chelating carbacylamidophosphate (CAPh) ligand (H3L = N(CH2CH2N(H)C(O)N(H)P(O)(OCH3)2)3) has been synthesized and a series of coordination compounds of general formula LnL (where Ln = La, Nd, Eu, Tb) based on this ligand has been obtained and isolated in the crystalline state. The resulting compounds have been investigated by the means of thermal gravimetric analysis, 1H NMR, IR and UV-Vis absorption spectroscopy. The ligand and all complexes are soluble in water, poorly soluble in methanol and isopropanol, insoluble in nonpolar solvents. It was found, that each Ln(III) ion

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Kenfack, Cyril A., Andrey S. Klymchenko, Guy Duportail, Alain Burger, and Yves Mély. "Ab initio study of the solvent H-bonding effect on ESIPT reaction and electronic transitions of 3-hydroxychromone derivatives." Physical Chemistry Chemical Physics 14, no. 25 (2012): 8910. http://dx.doi.org/10.1039/c2cp40869d.

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GHIASI, REZA, and MAHBOBEH MAHBOBI MEHRABANI. "MOLECULAR STRUCTURE, NATURAL BOND ORBITAL, SUBSTITUENT EFFECT AND CHEMICAL REACTIVITY ANALYSIS OF TERMINAL BORYLENE RUTHENIUM COMPLEXES: Ru(PH3)2HCl(BC6H4X)." Journal of Theoretical and Computational Chemistry 12, no. 07 (2013): 1350071. http://dx.doi.org/10.1142/s0219633613500715.

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The structure and properties of a terminal borylene ruthenium complexes Ru ( PH 3)2 HCl ( BC 6 H 4X) have been investigated using theoretical methods. Frontier orbital analysis indicates the HOMO is distributed on the Ru and Cl ligand. On the other hand, LUMO is distributed on the Ru and phenyl ligand. The influence of solvent on the structure and properties of X = H structure has been studied. Time-dependent density functional theory (TD-DFT) is used to calculate the energy, oscillatory strength and wavelength absorption maxima (λmax) of various electronic transitions and their nature within

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Amphlett, J. T. M., and Sungyeol Choi. "The effect of increasing water content on transition metal speciation in deep eutectic solvents." Journal of Molecular Liquids 332 (June 2021): 115845. http://dx.doi.org/10.1016/j.molliq.2021.115845.

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Serin, Sümeyya. "Exploring the Impacts of Substitution Position on Structural, Electronic, and Energetic Characteristics of Selected Chalcone Derivatives by DFT Method: A Quantum Computational Research." Cumhuriyet Science Journal 46, no. 1 (2025): 79–90. https://doi.org/10.17776/csj.1548916.

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Chalcone derivatives are frequently utilized as a versatile scaffold in molecular design studies due to their broad-spectrum activities. Structural modification studies applied to increase their biological activities to a remarkable level reveal the importance of substitution positions on aromatic rings. In this respect, the study aimed to explore the effects of changing substitution positions on molecular properties. Herein, the effects of distinct substitution positions on thermodynamic and physicochemical parameters, reactivity descriptors, absorption characteristics, and intramolecular int

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Tews, Austin, Rafael Almaraz, and Justin Sambur. "Investigating Solvent-Driven Dielectric Effects on Excitons and Trions in Monolayer MoS₂ Photoelectrodes." ECS Meeting Abstracts MA2025-01, no. 15 (2025): 1160. https://doi.org/10.1149/ma2025-01151160mtgabs.

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Monolayer MoS2, a 2D semiconductor from the family of transition metal dichalcogenides (MX2; M = Mo, W; X = S, Se), holds significant promise for photoelectrochemical solar energy conversion due to its optimal bandgap, stability, and scalability. When used as a photoelectrode on a conductive substrate, monolayer MoS2 generates excitons through light. The excitons dissociate into their constituent carriers, electrons and holes, and the carriers can subsequently drive chemical transformations, such as oxygen and hydrogen evolution. Dresselhaus and coworkers [Lin, Y.; Dresselhaus, M. S.; et al. N

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Danilov, F. I., L. S. Bobrova, L. M. Pavlenko, S. A. Korniy, and V. S. Protsenko. "Electrocatalytic activity of nickel-based coatings deposited in DES-assisted plating baths containing cerium(III) ions." Voprosy Khimii i Khimicheskoi Tekhnologii, no. 6 (December 2022): 29–38. http://dx.doi.org/10.32434/0321-4095-2022-145-6-29-38.

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This paper concerns electrodeposition of coatings from electrolytes containing NiCl2 (0.1 mol dm–3) and CeCl3 (0.1–0.4 mol dm–3) salts dissolved in a deep eutectic solvent, ethaline (ethylene glycol+choline chloride). The electrochemical deposition was carried out at cathodic current densities from 1 to 5 mA cm–2 and temperatures from 50 to 900C. It was shown that micromodification of the chemical composition of coatings with cerium occurred (no more than ~1–2.65 wt.% Ce), and the content of cerium in the coating was increased with an increase in the concentration of the Ce(III) salt in the pl

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Gomez, Germán E., María dos Santos Afonso, Héctor A. Baldoni, Federico Roncaroli, and Galo J. A. A. Soler-Illia. "Luminescent Lanthanide Metal Organic Frameworks as Chemosensing Platforms towards Agrochemicals and Cations." Sensors 19, no. 5 (2019): 1260. http://dx.doi.org/10.3390/s19051260.

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Since the first studies of luminescent sensors based on metal organic frameworks (MOFs) about ten years ago, there has been an increased interest in the development of specific sensors towards cations, anions, explosives, small molecules, solvents, etc. However, the detection of toxic compounds related to agro-industry and nuclear activity is noticeably scarce or even non-existent. In this work, we report the synthesis and characterization of luminescent lanthanide-based MOFs (Ln-MOFs) with diverse crystalline architectures obtained by solvothermal methods. The luminescent properties of the la

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Sachs, Michael, Benjamin Poulter, Zhaoyuan Yang, et al. "Impact of Solvent-Solute Hydrogen Bonding on Ultrafast Electron Transfer in a Trimetallic Iron-Ruthenium Complex." ECS Meeting Abstracts MA2022-02, no. 48 (2022): 1807. http://dx.doi.org/10.1149/ma2022-02481807mtgabs.

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Transition metal complexes (TMCs) are widely used as light absorbers and catalysts for photochemical energy conversion processes such as photocatalytic reactions in liquid environments. Of particular interest are TMCs which incorporate multiple bridged metal centres because they represent a step towards more complex supramolecular assemblies that can ultimately enable control of the charge flow in solution-based photo-redox processes. However, the development of design guidelines for such molecular assemblies is impeded by an incomplete understanding of the coupling between their electronic an

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Sadergaski, Luke R., and Kyle Morgan. "Applying Two-Dimensional Correlation Spectroscopy and Principal Component Analysis to Understand How Temperature Affects the Neptunium(V) Absorption Spectrum." Chemosensors 10, no. 11 (2022): 475. http://dx.doi.org/10.3390/chemosensors10110475.

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The visible-near infrared (Vis-NIR) electronic absorption spectrum of neptunium(V) (NpO2+) comprises numerous f-f electronic transitions with mostly undocumented temperature dependencies. The effect of temperature on the absorption spectrum of the pentavalent neptunyl dioxocation (NpO2+) is an important factor to consider with spectrophotometric applications but has often been overlooked. Optical Vis-NIR absorption spectra (400–1700 nm) of Np(V) (0.017–0.89 M) in 1 M nitric acid were evaluated with varying temperatures (T = 10–80 °C). The intensity, position, and overall shape of the bands wer

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BIMAN, BAGCHI. "Effect of Non-equilibrium Solvation Dynamics on Photochemical Reactions in Solution." Journal of Indian Chemical Society Vol. 63, Jan 1986 (1986): 168–78. https://doi.org/10.5281/zenodo.6255852.

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Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore-SO 012 In many photochemical (or photophysical) reactions in solution, the electronic relaxation rate is of the same order of magnitude as the solvent relaxation rate. In such a situation the electronic relaxation rate may depend critically on the details of the solvent relaxation. Recent picosecond laser spectroscopy experiments have unambiguously showed the importance of such solvation dynamics and have revealed qualitatively several new aspects of solvent effects. Some of these effects cannot be explained by t

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Wei, Shuxian, Xiaoqing Lu, Xiaofan Shi та ін. "Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binaryπ-Conjugated Bridges for Dye-Sensitized Solar Cells". International Journal of Photoenergy 2014 (2014): 1–9. http://dx.doi.org/10.1155/2014/280196.

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The design of light-absorbent sensitizers with sustainable and environment-friendly material is one of the key issues for the future development of dye-sensitized solar cells (DSSCs). In this work, a series of organic sensitizers incorporating alkoxy-substituted triphenylamine (tpa) donors and binaryπ-conjugated bridges were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT). Molecular geometry, electronic structure, and optical absorption spectra are analyzed in the gas phase, chloroform, and dimethylformamide (DMF) solutions. Our results show that properly cho

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Moog, Richard S., William W. Davis, Sara G. Ostrowski, and Greta L. Wilson. "Solvent effects on electronic transitions in several coumarins." Chemical Physics Letters 299, no. 3-4 (1999): 265–71. http://dx.doi.org/10.1016/s0009-2614(98)01268-8.

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Han, May Win, Piyasiri Ekanayake, Lim Chee Ming, and Voo Nyuk Yoong. "DFT/TD-DFT Studies on the Lawsone (Henna) as a Photosensitizer for Dye-Sensitized Solar Cells." Applied Mechanics and Materials 789-790 (September 2015): 56–60. http://dx.doi.org/10.4028/www.scientific.net/amm.789-790.56.

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In this study, the parameters of the photo-electrochemical properties, such as the ground state geometries, excitation energy, electronic structures, optical properties and electronics transition of lawsone were investigated by using density functional theory ( DFT ) and time dependent - DFT with B3LYP/6-31G( d) method. The solvent effect was considered in the DFT calculations and compared with the value of vacuum. From the analyses of electronic and optical properties, it is found that the lawsone satisfy the condition for good conversion efficiency as DSSCs device.

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