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Relevant bibliographies by topics / DFT / B3LYP / 6-31G (d

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Journal articles
Dissertations / Theses
Book chapters
Conference papers

Academic literature on the topic 'DFT / B3LYP / 6-31G (d'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "DFT / B3LYP / 6-31G (d"

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Alvarez, Maria, Edgardo Saavedra, Mónica Olivella, Fernando Suvire, Miguel Zamora, and Ricardo Enriz. "Theoretical study of the conformational energy hypersurface of cyclotrisarcosyl." Open Chemistry 10, no. 1 (2012): 248–55. http://dx.doi.org/10.2478/s11532-011-0136-1.

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AbstractThe multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their relative stability, and the Transition State (TS) structures involved in the conformational interconversion pathways were analyzed. Aug-cc-pVTZ//B3LYP/6-311++G(d,p) and MP2/6-31G(d)//B3LYP/6-311++G(d,p) single point calculations predict a symmetric cis-cis-cis crown conformation as the energetically preferred form for this compound, which is

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Qi, Zheng-Hang, Ye Zhang, Gui-Yu Ruan, Yi Zhang, Yong Wang, and Xing-Wang Wang. "Theoretical studies on the activation mechanism involving bifunctional tertiary amine–thioureas and isatylidene malononitriles." RSC Advances 5, no. 43 (2015): 34314–18. http://dx.doi.org/10.1039/c5ra01821h.

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DFT studies on the activation mechanism of the Michael addition reactions containing bifunctional tertiary amine–thioureas and isatylidene malononitriles have been performed at the B3LYP/6-311++G(d,p)//B3LYP/6-31G(d) level of theory.

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ZHA, DONG, LAI-CAI LI, YAN ZHENG, XIN WANG, AN-MIN TIAN, and NING-BEW WONG. "THEORETICAL STUDY OF THE HYDROLYSIS MECHANISM OF METABOLIC PRODUCT FROM TIRAPAZAMINE'S UNDERGOING ENZYMATIC CATALYSIS." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 235–42. http://dx.doi.org/10.1142/s0219633606002143.

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Two different hydrolysis mechanisms of metabolic product from tirapazamine's enzymatic catalysis have been studied by density functional theory (DFT) at the B3LYP/6-31G(d) and B3LYP/6-311+G(d) levels. The results indicate that the activation barrier of rate-controling step of Brown's model is smaller than that of Denny's model.

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Guo, Ying, Huaxin Zhu, Guofeng Yang, et al. "Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450062. http://dx.doi.org/10.1142/s021963361450062x.

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A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenoph

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UGURLU, Guventurk. "Density Functional Theory Studies of Structural Nonlinear Optic and Electronic Properties of Chalcone (E)-3-(Furan-2-Yl)-1-Phenylprop-2-en-1-one Molecule." Eurasia Proceedings of Science Technology Engineering and Mathematics 15 (December 31, 2021): 63–68. http://dx.doi.org/10.55549/epstem.1055601.

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In this study, the geometry optimization of Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one molecule was performed at Density Functional Theory (DFT) with Becke-3-Lee-Yang-Parr (B3LYP) the hybrid functional using the 6-311++G(d,p) basis set in the gas phase. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), and hyperpolarizability (β) values of title molecule were calculated DFT/B3LYP/6-311++G(d,p) method in the ground sate. The 1H and 13C NMR spectroscopy values of the molecule were calculated at DFT/B3LYP

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Liang, Hanzhao, Zhigang Li, YunKun Kuang, et al. "Quantum chemical study on non-thermal plasma degradation tar in gasification syngas." Journal of Physics: Conference Series 2713, no. 1 (2024): 012059. http://dx.doi.org/10.1088/1742-6596/2713/1/012059.

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Abstract The bond dissociation energies (BDEs) of benzene, toluene, and naphthalene which are the main components of tar in fluidized bed gasification syngas have been investigated by B3LYP method at 6-31G (d, p), 6-31G+ (d, p), 6-31G++ (d, p) and 6-311G++ (d, p) basis setsof density functional theory (DFT).The structures of benzene, toluene, naphthalene, and corresponding radicals were optimized, and their total energiesand zero-point energies (ZPE) were calculated.The frequency analysis was carried out, then, the transition state and the high order saddle were excluded, and the influence of

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Rengifo, Emerson, and Gustavo Murillo. "DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dim." Revista de Ciencias 16 (April 12, 2013): 117–22. http://dx.doi.org/10.25100/rc.v16i0.507.

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Calculations of the electronic structure of a stacked dimmer sequence from the D(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum level of theory that yields a reliable description for these systems, the basis sets 6-31g*, 6-31g*+BSSE, 6-311g*, 6-311g**, 6-311++g** along with the B3LYP and PBE0 exchange-correlation functionals were employed. These results are then used to implement a one dimensional model of long stacked systems to obtain a new semiempirical method that can be employed at low computatio

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Ridha, Salah M. A., Zahraa Talib Ghaleb, and Abdulhadi Mirdan Ghaleb. "The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods." East European Journal of Physics, no. 1 (March 2, 2023): 197–204. http://dx.doi.org/10.26565/2312-4334-2023-1-26.

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A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electronic properties especially UV-Vis and FT-IR spectra, of the title compound were analyzed and then compared with available experimental data. The calculated harmonic vibrational frequencies have been scaled with standard scaling factors 0.9 and 0.965 for HF and DFT/B3LYP, respectively and then compared with available experimental FT-IR spectrum.

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LI, QIAN SHU, and YONG DONG LIU. "THE DISSOCIATION AND ISOMERIZATION REACTIONS OF N11 ISOMERS." Journal of Theoretical and Computational Chemistry 02, no. 01 (2003): 15–22. http://dx.doi.org/10.1142/s0219633603000306.

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The dissociation and isomerization reactions of N 11 isomers, including the two structures 1 and 3 previously studied as well as the three new structures 2, 4, and 5, were investigated by the density functional theory (DFT) at the B3LYP/6-31G(d), B3LYP/6-311G(d), and B3LYP/6-311+G(3df)//B3LYP/6-311G(d) levels of theory. The results indicate that, similar to previous results on N 9 and N 10 isomers, the barrier heights for structures 1 and 2 to lose N 2 are about 10–15 kcal/mol whereas the barrier heights for structures 1–3 to lose N 3 are about 25–30 kcal/mol. Therefore, it seems that N 2 is e

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Sarojini, K., H. Krishnan, Charles C. Kanagam, and S. Muthu. "Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) Benzene Sulfonamide Using DFT Method." Advanced Materials Research 665 (February 2013): 101–11. http://dx.doi.org/10.4028/www.scientific.net/amr.665.101.

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The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges,

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Dissertations / Theses on the topic "DFT / B3LYP / 6-31G (d"

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Bishop, Sophie. "L’impact de l’unité centrale sur les propriétés optoélectroniques d’imino-thiophènes électrochromes : s ynthèse et caractérisation." Thèse, 2013. http://hdl.handle.net/1866/11735.

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Book chapters on the topic "DFT / B3LYP / 6-31G (d"

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Saikia, Jyotshna, Th Gomti Devi, and Tado Karlo. "DFT STUDY OF THE INTERACTION BETWEEN ACETYLSALICYLIC ACID AND N,N-DIMETHYLFORMAMIDE." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 19. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3bacs19p2ch7.

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The complexation of Acetylsalicylic acid and N, N-Dimethyl formamide is studied under Density Functional Theory (DFT) calculations by implementing B3LYP hybrid functional and the standard 6-31G (d,p) basis set. The intermolecular hydrogen bonds (O2−H21∙∙∙O22 and C11=O3∙∙∙H33) are formed between the two monomers, validated by NBO study. The nature of the interaction is characterized using AIM analysis. The reactive regions of the complex are studied by means of MEP plot. The HOMO-LUMO gap (5.59 eV) of the complex bespeaks its bioactive nature

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Soscún Humberto. "Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-463.

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The results of ab initio and density functional theory DFT calculations of dipole moments and electronic contributions to static dipole (hyper)polarizabilities of benzaldehyde and thiobenzaldehyde molecules in gas phase are presented. These properties were evaluated at the SCF, MP2, MP4 and DFT (B3LYP) levels of theory with a selection of basis sets that include polarization and diffuse functions on the C, O, S and H atoms: 6-31+G(d,p) (A), 6-311++G(3d,3p) (B), 6-31+G(d*,p) (C) and the Sadlej (D) basis sets, using HF/A, MP2/A and B3LYP/A optimized geometries under the Cs symmetry restriction.

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Venkata Ramana Rao, P., and K. Srishailam. "DFT SIMULATION OF UV-VISIBLE SPECTRA AND NLO CHARACTERISTICS OF 2, 5- AND 2, 6-DIHYDROXYTOLUENES." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 22. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs22p2ch6.

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UV-Visible signals were simulated for 2, 5-dihydroxytoluene (5DHT) and 2; 6-dihydroxytoluene (6DHT), Frontier molecular orbital (FMO) technique was employed to understand the origin of Ultraviolet-Visible spectra and chemical reactivity of the samples. Non-linear optical parameters like dipole moment and hyperpolarizability were calculated. DFT/B3LYP/6-311++G (d,p) level of speculation was used for computations of 5DHT and 6DHT.

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Díaz, Mario G., Esteban G. Vega-Hissi, Matias F. Andrada, and Juan C. Garro Martinez. "Computer-assisted Study of Garlic Organosulfur as Antioxidant Agents." In Advanced Pharmacy. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815049428123010006.

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Although many sulfur-containing garlic compounds exhibit antioxidant activity, little is known about the molecular mechanisms through which these compounds react with reactive oxygen species. For this reason, in this chapter, we present a summary of various papers in which, the scavenging of hydrogen peroxide and hydroxyl radical by garlic compounds allyl methyl disulfide, allyl methyl sulfide, and diallyl sulfide is analyzed from a theoretical-quantum outlook. Different computational methods and methodologies were analyzed. The DFT functional B3LYP, CAM-B3LYP, BKM, M05-2X, and M06-2X and even

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Madkour, Loutfy H., Savaş Kaya, Ime Bassey Obot, and Lei Guo. "Hydantoins-Based Corrosion Inhibitors for Mild Steel in Acidic and Alkaline Solutions." In Advances in Chemical and Materials Engineering. IGI Global, 2025. https://doi.org/10.4018/979-8-3693-6341-6.ch011.

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Hydantoins substituents have been studied as corrosion inhibitors for mild steel in HNO3 and NaOH media. The studies involve chemical and electrochemical methods. Weight loss, thermometric and Potentiodynamic polarization (PDP) have been applied. The experimental measurements have been confirmed by quantum chemical calculations and Monte Carlo simulation (MCS). Potentiodynamic polarization studies reveal that the hydantoin derivatives act as mixed type inhibitor. The adsorption obeyed the Temkin adsorption isotherm model. Electronic parameters relevant to their inhibition activity such as EHOM

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Jabha, Mohamed, Abdellah El Alaoui, Abdellah Jarid, and El Houssine Mabrouk. "The Effect of Polymerization of 2.7-Divinylcarbazole-Benzo-Bis-Thiadiazole on Optical Fiber Properties." In Optical Fiber and Applications. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.109250.

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The interest of polymer optical fibers (POF) lies in their low cost compared to silica fibers and in their ease of implementation, i.e. robustness, flexibility, low weight and easier connectivity. The first generation of polymer fibers are of the index jump type and are composed of polymethyl methacrylate (PMMA) for the core and a fluorinated polymer for the cladding. The significant attenuation of OPFs in the red and near IR is due to the harmonics of the different vibrational modes of the C–H bonds. The improvement of this parameter requires a shift in the transmission of the polymer towards

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Tiwari, Nikita, Lubna Jamal, and Anil Mishra. "Virtual Screening of Phytochemicals in Search of a Potential Drug Candidate for COVID-19: DFT Study and Molecular Docking." In COVID-19: Origin, Impact and Management (Part 2). BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815165944123010012.

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The global health pandemic due to COVID-19 caused by SARS-CoV-2, affected and changed the world’s condition drastically. Herein, we evaluated the bioactivity of some phytochemicals as inhibitors against SARS-CoV-2 M provirus (6LU7) using computational models. We reported the optimization of phytochemicals employing density functional theory (DFT) with B3LYP/6-311G+(d,p) level theory. DFT calculations were employed to determine the free energy, dipole moment as well as chemical reactivity descriptors. Molecular docking has been performed against the SARS-CoV-2 M provirus to search the binding a

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Pottachola, Sumayya, Arifa Kaniyantavida, and Muraleedharan Karuvanthodiyil. "DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.98647.

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A theoretical evaluation of the antioxidant activity of natural pigment delphinidin (1a) and derivatives 1b, 1c, 1d & 1e was performed using the DFT-B3LYP/6–311 + G (d, p) level of theory. Three potential working mechanisms, hydrogen atom transfer (HAT), stepwise electron transfer proton transfer (SET-PT), and sequential proton loss electron transfer (SPLET), have been investigated. The physiochemical parameters, including O–H bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA), and electron transfer enthalpy (ETE), have bee

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Raissi, Hanen, Imen Chérif, Hajer Ayachi, et al. "Structure-Property Relationships in Benzofurazan Derivatives: A Combined Experimental and DFT/TD-DFT Investigation." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99246.

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In this work we seek to understand and to quantify the reactivity of benzofurazan derivatives toward secondary cyclic amines, like pyrrolidine, piperidine and morpholine, acting as nucleophile groups in SNAr reactions. For this aim, physico-chemical and structural descriptors were determined experimentally and theoretically using the DFT/B3LYP/6-31+ g (d,p) methodology. Thus, different 4-X-7-nitrobenzofurazans (X = OCH3, OC6H5 and Cl) and products corresponding to the electrophilic aromatic substitution by pyrrolidine, piperidine and morpholine, were investigated. Particularly, the HOMO and LU

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Zaier, Rania, and Sahbi Ayachi. "Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications." In Density Functional Theory - Recent Advances, New Perspectives and Applications. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.98590.

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Recently, donor-acceptor type molecule that contains electron-rich (D) and electron-deficient (A) moiety has emerged as an interesting approach of molecular design strategy to develop organic light-emitting diodes (OLEDs) and non-linear optical (NLO) devices. In this work, we report a theoretical investigation based on two donor-acceptor (D-A) type small π-conjugated molecules based on dithieno [3,2-b: 2′,3′-d] pyrrole (DTP) and anthracene derivatives. All of the theoretical calculations were performed by Density Functional Theory (DFT) approach at B3LYP/6-31 g(d) level of theory. The structur

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Conference papers on the topic "DFT / B3LYP / 6-31G (d"

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Andrade, Maria Andreizi Monteiro de, Iran da Luz Sousa, and Régis Casimiro Leal. "Heats of Formation for Iodine Compounds: A DFT Study." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020181.

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The heat formation of 33 molecules for the iodine compounds were performed using the functional density theory (DFT) (B3LYP, M06-2X and WB97XD), and the basis sets (6-311G (d, p) and cc-pVQZ + d). The best agreement with experimental data was achieved by using B3LYP/cc-pVQZ+d, WB97XD/6-311G (d,p) and MP2/6-311G (d,p).

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Popović-Nikolić, Marija R., Gordana Popović, Slavica Oljačić, and Katarina Nikolić. "Theoretical and experimental study of bilastine ionization." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.427pn.

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The protolytic equilibria of bilastine were studied experimentally and theoretically. The pKa values were determined potentiometrically at a constant ionic strength (0.1 M NaCl) and temperature 25 °C. Energy calculation of the optimized structures of the equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the Density Functional Theory (DFT). The results of the theoretical study helped to define the ionization profile of bilastine and to assign the experimentally determined pKa values to the corresponding ionizable groups.

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Oliveira, Ector Vantwyly Sales de, Keyla Mirelly Nunes de Souza, Juliana Angeiras Batista da Silva, and Ana Elizabete de Araújo Machado. "ESTUDO DO EFEITO SOLVENTE NAS PROPRIEDADES ÓPTICAS NÃO LINEARES DE DERIVADOS POLIÊNICOS." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020133.

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The study of the properties of nonlinear optics (ONL) has been highlighted as a line of research of great importance for the nanotechnology, and the magnitude of the first hyperpolarizability (ꞵ) is strongly related to properties of interest for this area. Molecular modeling has shown a useful tool to assist in the design of materials with ONL applications. Thus, we have calculated using computational chemistry methods (DFT - through the functionals B3LYP and CAM-B3LYP - and MP2) electrical properties, such as the first hyperpolarisability (ꞵ), as well as evaluating the inclusion of the solven

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Alves, Adrielly, and Régis Casimiro Leal. "Theoretical study of the mechanism of chromogenic chemodosimeters in the detection of sulfhydryl (SH–) and hydroxyl (OH–) anions." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020128.

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Sulfide (S2−) is a biologically and environmentally important anion. Exposure to the sulfide anion can cause chronic, respiratory diseases and irritations in the skin and mucous membranes. The protonated HS− or H2S forms are more toxic than the S2− itself. A derivative of the family of 2,4,6-triaryl-pyrylium cations bearing an amine in the para position of the 4-aryl group is sensitive for detecting sulfide anions in solution. Through DFT calculations, performed at level B3LYP/6-31+G(d) in gas phase, these authors present the thermodynamic stability of the interaction of chemodosimeters derive

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Ristivojević, Nikola, Dušan Dimić, Marko Đošić, et al. "SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.450r.

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Anabolic steroids are a group of commonly counterfeit substances used by individuals who want to gain weight and muscles. Testosterone propionate (TP), an ester analog of testosterone, belongs to this group and its spectroscopic analysis is important especially when it is improperly labeled and misused. In this contribution quantum chemical methods, at the B3LYP/6- 311++G(d,p) level of theory, were applied for the prediction of the vibrational (IR and Raman) and UV-VIS spectra of TP. The applicability of the chosen level of theory was proven based on the comparison between experimental and the

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Shafagh, I., K. J. Hughes, M. Pourkashanian, and A. Williams. "Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel." In ASME 2009 International Mechanical Engineering Congress and Exposition. ASMEDC, 2009. http://dx.doi.org/10.1115/imece2009-11255.

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Using Gaussian 03 [1] program the electronic structure of the C-14 methyl ester, C14H28O2 (methyl tridecanoate), one of the components of biodiesel and the species involved in the unimolecular and bimolecular decompositions of it were estimated. For the electronic calculations the density functional theory (DFT) at B3LYP/6-311G(d, p) level and complete basis set (CBS-QB3) were applied. Using the KHIMERA program [2], contributions from energies, harmonic vibrational frequencies and moments of inertia were utilized to construct modified Arrhenius rate expressions for bimolecular reactions. C7H14

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Andrade, Karine N. de, Amanda R. P. Costa, Rodolfo I. Teixeira, et al. "Photophysical characterization of 3-acyl-4-quinolones." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202006.

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4-quinolones derivatives can present fluorescent properties, depending on their substituents and on the chemical environment (e.g., acidic medium), allowing their application as ion sensors. We theoretically evaluated the photophysical properties of previously synthesized 3-acyl-4-quinolones to verify how different substituents (R1=H, NH2 and R2 = OEt, OH, NHPh) affect their absorption profiles and the emission profile of a reference compound, PB3. All DFT and TD-DFT calculations were performed at B3LYP-D3/6-311++G(d,p) level and continuum polarization model for simulated acetonitrile as solve

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Morais, Jefferson Lorençoni de, Yago Francisco Lopes, Poliana Maia da Silva, Clodoaldo Valverde, and Vikas Mahendra Sharma. "Estudo do Espectro de Absorção do Vermelho de Metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020158.

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Methyl red or known as methyl red, also called C.I.Acid Red 2, C.I. 13020, is a Ph indicator dye that turns red in acidic solutions. It is an azo dye and appears as a dark red crystalline powder. Its molecular formula is C15H15N3O2, which has a molar mass of 269,299 g / mol and a melting point of 179-182oC. The objective of this work is to verify the molecular geometry, and the electronic absorption behavior of this compound, mainly how it behaves in the state of water, acetone, ethanol and methanol. The methodology used is the calculation of the absorption spectrum in the visible ultraviolet

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Cvijetić, Ilija, Petar Ristivojević, Maja Krstić-Ristivojević та Dušanka Milojković-Opsenica. "EXPLORING THE POTENTIAL OF Α-ARBUTIN AS THE INHIBITOR OF NEURODEGENERATIVE DISORDERS". У 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.292c.

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Tyrosinase is an enzyme involved in generation of dopamine-quinones, which has an important role in oxidative stress associated with the Parkinson’s disease. It is also a common molecular target for the design of novel anti-melanogenic agents. The inhibition of tyrosinase might be responsible for the experimentally observed intracellular antioxidant activity of α-arbutin. Moreover, intrinsic radical scavenging capacity of α-arbutin should also be considered. The binding mode of α-arbutin into the active site of Bacillus megaterium tyrosinase is predicted using AutoDock Vina 1.1. To map the the

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Сунчугашев, Д. А., Р. Р. Валиев та В. Н. Черепанов. "ВИБРОННЫЕ СПЕКТРЫ ПРОИЗВОДНЫХ 9,9,9',9'-ТЕТРАМЕТИЛ-БИФЛУОРЕНА". У XXVIII Международный симпозиум «Оптика атмосферы и океана. Физика атмосферы». Crossref, 2022. http://dx.doi.org/10.56820/oaopa.2022.68.72.001.

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Abstract:

Методом функционала плотности (TDDFT/B3LYP/6-31G(d,p)) проведен расчет электронно-колебательных спектров поглощения и излучения молекулы 9,9,9',9'-тетраметил-2,2'-бифлуорена. Определены колебательные промотирующие моды, формирующие вибронную прогрессию в вибронных спектрах.

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