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Journal articles on the topic 'Polarizable Continuum Model (PCM)'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

GHALAMI-CHOOBAR, BAHRAM, ALI GHIAMI-SHOMAMI, and PARIA NIKPARSA. "THEORETICAL CALCULATION OF pKb VALUES FOR ANILINES AND SULFONAMIDE DRUGS IN AQUEOUS SOLUTION." Journal of Theoretical and Computational Chemistry 11, no. 02 (2012): 283–95. http://dx.doi.org/10.1142/s0219633612500307.

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In this work, calculations of p K b values have been performed for aniline and its substituted derivatives and sulfonamide drugs by using Gaussian 98 software package. Gas-phase energies were calculated with HF /6-31 G ** and B3LYP /6-31 G ** levels of theory. Free energies of solvation have been computed using the polarizable continuum model (PCM), conductor-like polarizable continuum model (CPCM) and the integral equation formalism-polarizable continuum model (IEFPCM) at the same levels which have been used for geometry determination in the gas-phase. The results show that the calculated p K

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2

Lipparini, Filippo, and Vincenzo Barone. "Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation." Journal of Chemical Theory and Computation 7, no. 11 (2011): 3711–24. http://dx.doi.org/10.1021/ct200376z.

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3

da Silva, Clarissa O., André Gustavo H. Barbosa, Emerson T. da Silva, Edson Luiz L. da Silva, and Marco Antonio C. Nascimento. "A study of amino-protecting groups using the polarizable continuum model (PCM)." Theoretical Chemistry Accounts 111, no. 2-6 (2003): 231–36. http://dx.doi.org/10.1007/s00214-003-0514-7.

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4

Xu, Tao, Wenliang Wang, Shiwei Yin, and Yun Wang. "Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach." Physical Chemistry Chemical Physics 19, no. 22 (2017): 14453–61. http://dx.doi.org/10.1039/c7cp01534h.

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The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.

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5

Malaspina, Thaciana, Leonardo M. Abreu, Tertius L. Fonseca, and Eudes Fileti. "Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models." Phys. Chem. Chem. Phys. 16, no. 33 (2014): 17863–68. http://dx.doi.org/10.1039/c4cp02493a.

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Molecular dynamics (MD) and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, C<sub>n</sub>H<sub>n+2</sub>(OH)<sub>n</sub> (1 ≤ n ≤ 7).

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6

Fedorov, Dmitri G., Kazuo Kitaura, Hui Li, Jan H. Jensen, and Mark S. Gordon. "The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)." Journal of Computational Chemistry 27, no. 8 (2006): 976–85. http://dx.doi.org/10.1002/jcc.20406.

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7

Bugeanu, Monica, Roberto Di Remigio, Krzysztof Mozgawa, Simen Sommerfelt Reine, Helmut Harbrecht, and Luca Frediani. "Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements." Physical Chemistry Chemical Physics 17, no. 47 (2015): 31566–81. http://dx.doi.org/10.1039/c5cp03410h.

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The sparsity pattern obtained in the wavelet Galerkin boundary element representation of the PCM boundary integral operators. By employing a wavelet basis on a smooth solvent-excluded molecular surface the method is able to guarantee solutions with high accuracy at a linear cost in memory and computational time.

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Liao, Shiyao, Xinliang Yu, Jianfang Chen, and Xianwei Huang. "Prediction of the half-lives of polychlorinated biphenyls based on the IEF-PCM calculations." Journal of Theoretical and Computational Chemistry 18, no. 07 (2019): 1950033. http://dx.doi.org/10.1142/s0219633619500330.

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Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log [Formula: see text]) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters [Formula: see text] of 854.721 and [Formula: see text] of 0.0565 produces the root-mean-

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9

Mennucci, B., J. Tomasi, R. Cammi, et al. "Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules." Journal of Physical Chemistry A 106, no. 25 (2002): 6102–13. http://dx.doi.org/10.1021/jp020124t.

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10

Nishimoto, Yoshio, and Dmitri G. Fedorov. "The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model." Physical Chemistry Chemical Physics 18, no. 32 (2016): 22047–61. http://dx.doi.org/10.1039/c6cp02186g.

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11

Baldenebro-Lopez, Jesus, Norma Flores-Holguin, Jose Castorena-Gonzalez, Jorge Almaral-Sanchez, and Daniel Glossman-Mitnik. "Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells." International Journal of Photoenergy 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/613064.

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We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuu

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12

Kobychev, V. B. "Double Bond Migration Mechanism in Allyl Systems Involving the Hydroxide Ion. 2. Polarizable Continuum Model (PCM)." Journal of Structural Chemistry 45, no. 1 (2004): 20–27. http://dx.doi.org/10.1023/b:jory.0000041497.26313.a8.

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13

Chirkina, Elena. "QUANTUM-CHEMICAL STUDY OF THE MECHANISM OF REACTION OF BENZOELACETHYLENE WITH DITIO- AND DISELENOMALONAMIDES." Scientific Papers Collection of the Angarsk State Technical University 2020, no. 1 (2020): 127–35. http://dx.doi.org/10.36629/2686-7788-2020-1-127-135.

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A mechanism of the interaction of benzoylacetylene with dithio- and diselenomalonamides has been proposed on the basis of quantum-chemical calculations in the framework of the density functional theory using the B3LYP/6-311++G(d,p) basis set taking into account solvent effects (AcOH) within the polarizable continuum model, PCM, with inclusion of the HCl molecule in the calculated space. It is shown that the reaction involves two stages to afford heterocyclic compounds of the dithiine and diselenine type

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14

RAISSI, HEIDAR, FARZANEH FARZAD, SHAHIRA ESLAMDOOST, and FARIBA MOLLANIA. "CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL: AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES." Journal of Theoretical and Computational Chemistry 12, no. 04 (2013): 1350025. http://dx.doi.org/10.1142/s0219633613500259.

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In the present work a conformational analysis of 3-amino-propeneselenal (APS) was performed using several computational methods, including DFT (B3LYP), MP2 and G2MP2. Harmonic vibrational frequencies were estimated at the same levels to confirm the nature of the stationary points found and also to account for the zero point vibrational energy (ZPVE) correction. Two intramolecular hydrogen bonds (HBs) established between the polar groups were identified by the structural geometric parameters. The excited-state properties of intramolecular hydrogen bonding in hydrogen bonded systems have been in

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15

Štellerová, Dagmar, and Vladimír Lukeš. "Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form." Acta Chimica Slovaca 14, no. 1 (2021): 32–37. http://dx.doi.org/10.2478/acs-2021-0005.

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Abstract Conformation analysis of dehydroascorbic acid and its bicyclic form was performed using the density functional theory. For the energetically preferred conformations, ionization potentials (IP) and bond dissociation enthalpies (BDE) were calculated using the B3LYP functional and 6-311++G** basis set. The effects of aqueous solution were estimated using the solvation model based on density (SMD) and the polarizable continuum model (IEF-PCM). The obtained results were compared with available experimental data for reference L-ascorbic acid (vitamin C). Our calculations indicate that the i

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16

Iozzi, Maria Francesca, Benedetta Mennucci, Jacopo Tomasi, and Roberto Cammi. "Excitation energy transfer (EET) between molecules in condensed matter: A novel application of the polarizable continuum model (PCM)." Journal of Chemical Physics 120, no. 15 (2004): 7029–40. http://dx.doi.org/10.1063/1.1669389.

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17

Mewes, Jan-Michael, John M. Herbert, and Andreas Dreuw. "On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution." Physical Chemistry Chemical Physics 19, no. 2 (2017): 1644–54. http://dx.doi.org/10.1039/c6cp05986d.

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Equilibrium and non-equilibrium formulations of the state-specific PCM are evaluated in combination with correlated ground- and excited-state densities provided by ADC/ISR approach of up to third order of perturbation theory.

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18

Kawczak, Piotr, Leszek Bober, and Tomasz Bączek. "Evaluation of Chemotherapeutic Activity of the Selected Bases’ Analogues of Nucleic Acids Supported by ab initio Various Quantum Chemical Calculations." Current Computer-Aided Drug Design 16, no. 2 (2020): 93–103. http://dx.doi.org/10.2174/1573409915666190206212024.

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Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study. Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity were used to search the relationships. Methods: Principal Component Analysis (PCA) together with Factor Analysis (FA) and Multiple Linear Re

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19

Tomasi, Jacopo, Roberto Cammi, and Benedetta Mennucci. "Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)." International Journal of Quantum Chemistry 75, no. 4-5 (1999): 783–803. http://dx.doi.org/10.1002/(sici)1097-461x(1999)75:4/5<783::aid-qua44>3.0.co;2-g.

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20

Saputra, Andrian, Karna Wijaya, Ria Armunanto, Lisa Tania, and Iqmal Tahir. "Determination of Effective Functional Monomer and Solvent for R(+)-Cathinone Imprinted Polymer Using Density Functional Theory and Molecular Dynamics Simulation Approaches." Indonesian Journal of Chemistry 17, no. 3 (2017): 516. http://dx.doi.org/10.22146/ijc.24311.

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Determination of effective functional monomer and solvent for R(+)-cathinone imprinted polymer through modeling has been done using density functional theory (DFT) and molecular dynamics (MD) simulation approaches. The selection criteria of the best monomer and solvent are based on the classical potential energy (ΔEMM) from molecular dynamics simulation and confirmed further by quantum potential energy (ΔEDFT) from DFT calculation. The DFT calculation was performed in B3LYP exchange-correlation functional within the 6-31G(d) basis set of function including Polarizable Continuum Model (PCM) sol

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21

WANG, BO-CHENG, and CHIN-KUEN TAI. "DFT-PCM STUDIES OF THE SOLVENT EFFECTS ON THE ABSORPTION PROPERTIES OF DCM." Journal of Theoretical and Computational Chemistry 05, no. 04 (2006): 957–65. http://dx.doi.org/10.1142/s0219633606002672.

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In this paper, we have performed the optimized structures of the red emitting material, 4-(dicyanomethylene)-2-methyl-6-[p-(dimethyl amino) styryl]-4H-pyran (DCM), with different polarity solvent environments by using the density functional theory (DFT) method, B3LYP/6-31G*. The time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) have been used to obtain the optical properties in the solvent environment. It has been observed that when the solvent polarity increases, the DCM molecule exhibits the red shift in the maximum absorption wavelength [Formula: se

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22

Sathyanarayanamoorthi, V., S. Suganthi, V. Kannappan, and R. Kumar. "Solubility study of cefpodoxime acid antibiotic in terms of free energy of solution - Insights from polarizable continuum model (PCM) analysis." Journal of Molecular Liquids 224 (December 2016): 657–61. http://dx.doi.org/10.1016/j.molliq.2016.10.019.

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23

Kyseľ, Ondrej, György Juhász та Pavel Mach. "Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex". Collection of Czechoslovak Chemical Communications 68, № 12 (2003): 2355–76. http://dx.doi.org/10.1135/cccc20032355.

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SCF, MP2, DFT(B3LYP) and the polarizable continuum model (PCM) were used to study geometry, charge distribution and energetics of the π-EDA complex formation between tetracyanoethene (TCNE) and benzene both in gas phase and in various polar solvents (cyclohexane, dichloromethane and water). MP2/6-31G*, MP2/6-31+G*, MP2/6-31G*(0.25) calculations have shown that geometry of the complex is planparallel with interplane distance of 3.05 × 10-10 m on the MP2/6-31G* level and the complexation energy is equal to -6.8 to -8.95 kcal/mol, while dominant contributions to the complexation energy come from

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24

Baliulyte, Laura, and Jelena Tamuliene. "On the influence of water on fragmentation of the amino acid L-threonine." Open Physics 17, no. 1 (2019): 250–62. http://dx.doi.org/10.1515/phys-2019-0026.

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Abstract The present study describes the fragmentation of the amino acid L-threonine (C4H9NO3) with and without the inclusion of water influence. The fragmentation of the L-threonine molecule was theoretically studied using the Becke’s three-parameter hybrid functional method by applying the non-local correlation provided by Lee, Yang and Parr (B3LYP) with the correlation consistent triple zeta basis (cc-pVTZ). The polarizable continuum model (PCM) was used to evaluate the influence of water. Fragments were selected based on data from mass spectrometry experiments. The chemical compositions of

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25

Donovan, Daniel H. O’, Isabel Rozas, Fernando Blanco, Ibon Alkorta, and José Elguero. "Chiral recognition in bicyclic guanidines." Collection of Czechoslovak Chemical Communications 74, no. 2 (2009): 299–312. http://dx.doi.org/10.1135/cccc2008169.

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A theoretical study of chiral recognition in bicyclic guanidines has been carried out by means of B3LYP/6-31+G(d,p) DFT calculations. A series of complexes between protonated 4,8-dimethyl-1,5,7-triazabicyclodecene (DTBD) and 2,5-disubtituted chiral cyclopentanones have been evaluated for chiral recognition, both in the gas phase and in benzene solution as per the polarizable continuum model (PCM) and analyzed by AIM and NBO methodologies. An inversion in the sense of chiral recognition has been observed between gas phase and solvated results for cyclopentanone complexes. Among the different co

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Цеплина, С. Н., та E. E. Цеплин. "Н-комплексы 1,2-нафтохинона с молекулами воды в водном растворе и их влияние на сдвиги полос поглощения". Оптика и спектроскопия 129, № 5 (2021): 599. http://dx.doi.org/10.21883/os.2021.05.50884.40-20.

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Optical absorption spectra of 1,2-naphthoquinone in non-polar (n-hexane) and polar (water) solvents were obtained. It is shown that the use of quantum chemical calculations based on time-dependent density functional theory (TDDFT B3LYP/6-311+G(d, p)) with the polarizable continuum model (PCM) for calculating 1,2-naphthoquinone in a solution of n-hexane and hydrogen complex of 1,2-naphthoquinone with two water molecules in an aqueous medium describes well the shifts of the absorption bands of 1,2-naphthoquinone in a water solution compared to a solution in n-hexane. Based on the analysis of dev

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27

MAKWANI, DIKSHA, and R. VIJAYA. "SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODEL." Journal of Nonlinear Optical Physics & Materials 18, no. 01 (2009): 85–97. http://dx.doi.org/10.1142/s0218863509004452.

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The results of ab-initio calculation of frequency dependent linear polarizability α and first hyperpolarizability β of para-nitroaniline (p-NA) in the presence of different solvents are presented using polarizable continuum model (PCM). Geometry of p-NA in different solvents was optimized using HF/6-31 + G(d,p). Both static and frequency dependent α and β initially increase with an increase in the dielectric constant of the solvent used with p-NA, but subsequently attain an almost constant value. With solvents of higher dielectric constant, the value of static β is more compared to the β value

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28

Ran, Xue Qin, and John D. Goddard. "Theoretical studies of the structural, electronic, and 19F NMR properties of linear and branched perfluorobutanesulfonate." Canadian Journal of Chemistry 91, no. 12 (2013): 1272–80. http://dx.doi.org/10.1139/cjc-2013-0294.

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The structural and electronic properties of linear and branched perfluorobutanesulfonate (PFBS) in its anionic, acidic, and potassium or sodium salt forms were studied in a polarizable continuum model (PCM) of methanol solvent with the B3LYP functional and the 6-31G(d,p) basis set. The 19F chemical shifts and 19F−19F J-coupling constants were determined in a PCM of methanol solvent with GIAO B3LYP/6-31++G(d,p). The differences in energy, enthalpy, and free energy of the four PFBS isomers were compared. The data indicate that the linear PFBS species is less stable than the branched isomers and

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29

Aktar, Sharmin, Mohammad Firoz Khan, Muhammed Mahfuzur Rahman, and Mohammad A. Rashid. "Computational Study of Geometry, Polarizability, Hyperpolarizability and Molecular Docking Studies of Naproxen." Dhaka University Journal of Pharmaceutical Sciences 15, no. 1 (2016): 37–45. http://dx.doi.org/10.3329/dujps.v15i1.29191.

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A computational assessment of geometry, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and molecular docking study of naproxen with human COX-2 enzyme were conducted. B3LYP level of theory using 6-31G(d,p) basis set was used to optimize the structure of naproxen. The default Polarizable Continuum Model (PCM) of Gaussian09 software was applied for all calculations involving solvents, water and n-octanol. Almost all bond lengths and angles of naproxen agree very well with the X-ray crystal structure suggesting that the molecule is well

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30

Lamichhane, Hari Prasad. "Intensity Revival of Weak Symmetric Infrared Band is Possible in Ubiquinone Molecules through the Asymmetric Site-specific Isotope Labeling." Himalayan Physics 5 (July 1, 2015): 39–46. http://dx.doi.org/10.3126/hj.v5i0.12838.

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Modifications of Infrared (IR) spectral bands of ubiquinone molecule (UQ1) upon site-specific 13C labeling at the C5 or C6 position are studied in CCl4 using Gaussian 03. Polarizable continuum model (PCM) has been used to optimize the UQ1 molecule in solvent. The unlabeled neutral ubiquinone molecule consists of three intense IR bands in the frequency region between 1700 cm-1 to 1550 cm-1. The symmetric fourth band in this spectral region does not appear in the spectrum because of very weak intensity. However, site-specific 13C labeling at C5 or C6 position removes the molecular symmetry and h

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31

A, Prabhakaran, Dhinesh kumar E, Rajaraman D, and Arockia doss M. "Synthesis, spectral characterization (FT-IR and NMR) and DFT (Conformational analysis, molecular structure, HOMO-LUMO, UV-vis, NLO) computational studies on 2,2’-((1E,1’E)-phenazine-2,3 dilbis(azanylylidene))bis(methanyly- lidene))diphenol." International Journal of Advanced Chemistry 6, no. 1 (2017): 8. http://dx.doi.org/10.14419/ijac.v6i1.8601.

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A new Schiff base was synthesized for the first time by the phenazine-2,3-diamine and 2-hydroxy benzaldedye in ethanol (1:1). The structure of Schiff bases was experimentally characterized by using UV-vis, IR, 1H NMR and 13C NMR spectroscopic methods. Further, the synthesized compound was subjected to DFT for better understanding of the molecular architecture and optoelectronic properties. The optimized geometric parameters supported the available experimental values. The Mulliken and MEP analyses are utilized to identify reactive sites of title molecule. The energetic behaviors of compound 3

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32

Ghiasi, Reza. "A chromium carbene (OC)5Cr=C(OEt)(–C≡C–Ph): Quantum mechanical study of molecular structure, HOMO–LUMO analysis, IR spectroscopy, natural bond orbital analysis." Journal of Theoretical and Computational Chemistry 14, no. 03 (2015): 1550022. http://dx.doi.org/10.1142/s0219633615500224.

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In this work, the structural, electronic properties, 13 C and 1 H NMR parameters and first hyperpolarizability of a chromium carbene ( OC )5 Cr = C ( OEt )(– C ≡ C – Ph ) complex were theoretically computed in gas phase and different solvents. Also, the solvent effect on structural parameters, frontier orbital energies, – C ≡ C – and C ≡ O stretching frequencies of complex has been carried out based on polarizable continuum model (PCM). The results indicate that the polarity of solvents has played a significant role on the structures and properties of complex. 1 H and 13 C NMR chemical shifts

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Cortes, Eliceo, Edgar Márquez, José R. Mora, et al. "Theoretical Study of the Adsorption Process of Antimalarial Drugs into Acrylamide-Base Hydrogel Model Using DFT Methods: The First Approach to the Rational Design of a Controlled Drug Delivery System." Processes 7, no. 7 (2019): 396. http://dx.doi.org/10.3390/pr7070396.

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The interaction between three widely used antimalarial drugs chloroquine, primaquine and amodiaquine with acrylamide dimer and trimer as a hydrogel model, were studied by means of density functional theory calculation in both vacuum and water environments, using the functional wb97xd with 6-31++G(d,p) basis set and polarizable continuum model (C-PCM) of solvent. According to binding energy, around −3.15 to −11.91 kJ/mol, the interaction between antimalarial compounds and hydrogel model are exothermic in nature. The extent of interaction found is primaquine > amodiaquine > chloroquine. Th

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34

Lamichhane, Hari Prasad. "Calculated Molecular Structures Of Anion Ubiquinone In The Gas Phase, In Solvents And In The Qa Binding Site Of Purple Bacteria Reaction Centers." Himalayan Physics 3 (December 26, 2012): 18–23. http://dx.doi.org/10.3126/hj.v3i0.7270.

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Structural properties of ubiquinone one anion radical (UQ1-) are studied in the gas phase and in QA binding site of purple bacteria reaction center using Gaussian 03. Polarizable continuum model (PCM) and Our own N-layered quantum mechanics + molecular mechanics (ONIOM) methods have been used to optimize the UQ1- molecule in solvent and in the QA binding site of purple bacteria Rhodobactor sphaeroides reaction centers. The UQ1- molecule exist four equivalent conformations of methoxy groups in the gas phase and solvents. However, all four conformations reduce to one in the QA binding site of th

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35

Xue, Yunsheng, Jie Mou, Yi Liu, Xuedong Gong, Yihua Yang, and Lin An. "An ab initio simulation of the UV/Visible spectra of substituted chalcones." Open Chemistry 8, no. 4 (2010): 928–36. http://dx.doi.org/10.2478/s11532-010-0058-3.

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AbstractThe electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λmax when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are reproduced by calculation qualitatively. The λmax of substituted chalcone in phenyl ring A is less sensitiv

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36

Mazzone, Gloria, Nino Russo, and Emilia Sicilia. "Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers." Canadian Journal of Chemistry 91, no. 9 (2013): 902–6. http://dx.doi.org/10.1139/cjc-2012-0449.

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DFT and TD-DFT calculations have been performed on a series of positively charged tetraphenylporphyrins with the aim to check whether these compounds can be used as photosensitizers in photodynamic therapy (PDT). Absorption spectra and singlet-triplet energy gaps have been computed by using the BP86, PBE0, and ωB97XD exchange-correlation functionals. Polarizable continuum model (PCM) has been used to take into account solvent effects. A careful analysis has been made on the Q-band, localized in the near-red visible region of the spectrum, since it plays a fundamental role in the drug design of

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37

PARASUK, VUDHICHAI, and SAKULSUK UNARUNOTAI. "SOLVENT EFFECTS OF KINETICS OF [1,5] H-SHIFT IN CYCLOPENTADIENE AND ITS DERIVATIVES." Journal of Theoretical and Computational Chemistry 04, no. 01 (2005): 151–61. http://dx.doi.org/10.1142/s0219633605001362.

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Geometries of reactants, products (in the case of fluoro derivatives), and transition states in gas and solution phases of [1,5] H-shift of cyclopentadiene and 2-fluorocyclo-pentadiene were optimized using B3LYP/6-31++G(d,p) . The solvent effects were included using the Polarizable Continuum Model (PCM). Four solvent systems i.e. chloroform, dichloromethane, diethylether, and methanol, were considered. For cyclopentadiene, single point MP2/6-31++G(d,p) were also carried out. For cyclopentadiene and 2-fluorocyclopentadiene, using B3LYP/6-31++G(d,p) activation free energies of 25.47 and 28.74 kc

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Ghiasi, Reza, and Morteza Zaman Fashami. "Tautomeric transformations and reactivity of isoindole and sila-indole: A computational study." Journal of Theoretical and Computational Chemistry 13, no. 05 (2014): 1450041. http://dx.doi.org/10.1142/s0219633614500412.

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In this work, the tautomeric transformations and reactivity of isoindole and sila-isoindole molecules has been explored using the B3LYP/6-311G(d,p) level of theory in gas and solution phases. These calculations show that isoindole isomer has more stability rather than 1-h-isoindole. There is identical trend in silated species. The frontier molecular orbitals (FMO) and band gap energy calculations were performed at the B3LYP/6-311G(d,p) level in gas and various solvent. Solvent effects have been analyzed by using the self-consistent reaction field (SCRF) method based on polarizable continuum mo

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J M Mir and F A Itoo. "Density Functionalized Drug-Surfactant Interaction of Aqueous SDS-Tartrazine." Journal of Chemistry, Environmental Sciences and its Applications 5, no. 1 (2018): 11–15. http://dx.doi.org/10.15415/jce.2018.51002.

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Study of molecular density theory is considered nowadays as a powerful tool to speculate various physical and chemical properties of materials. Herein, we report the theoretical inference of associated changes in chemical properties of sodium dodecyl sulphate and tartrazine when allowed to go through pre- and post-micellization phenomena. Because of the involvement of the two compounds in manifold industrial applications, the study reflects some important conclusions of drug-surfactant chemistry. The computational work involves the use of Polarizable Continuum Model (PCM), water as solvent and

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Beyramabadi, S. Ali, Tina Khadivjam, Atoosa Gonabadi, et al. "A DFT study on the geometry, tautomerism and noncovalent interactions of the Mepivacaine drug with the pristine SWCNT and –COOH functionalized SWCNT." Journal of Theoretical and Computational Chemistry 16, no. 01 (2017): 1750008. http://dx.doi.org/10.1142/s0219633617500080.

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The Mepivacaine drug is used as a local anesthetic in dentistry, which could exist as three different tautomers. Herein, geometry, energy behavior as well as tautomerization of these tautomers have been investigated by employing density functional theory (DFT) and considering the solvent effects with the polarizable continuum model (PCM) model. The most stable tautomer of the Mepivacaine has a carbonyl and an –NH amine groups in its structure. The frontier orbitals and the energy gap of the molecule have been computed using the natural bond orbital analysis (NBO). Also, the armchair (5,5) sing

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Li, Ling Yun, Yi Miao Lin, and Ji Wei Hu. "A QSPR Study on Debromination of PBDEs with CPCM Solvation Model." Advanced Materials Research 1010-1012 (August 2014): 3–9. http://dx.doi.org/10.4028/www.scientific.net/amr.1010-1012.3.

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The quantitative structure property relationship (QSPR) study was performed in this work to develop models to predict the normalized reaction rate constants for the reductive debromination of polybrominated diphenyl ethers (PBDEs) by zero-valent iron (ZVI). In order to consider the solvent effect, conductor-like polarizable continuum model (CPCM) was applied to optimize the geometries and obtain the molecular descriptors using the pseudopotential basis set. The prediction results with the inclusion of solvent effect are slightly better than that of the corresponding gas-phase calculations. The

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Hassan, Abrar Ul, and Cihat Guleryuz. "THEORETICAL EVALUATION OF THE PERMEABILITY OF DISCHARGE ITEM (LiOOH) IN Li-O2 BATTERIES." Latin American Applied Research - An international journal 51, no. 3 (2021): 153–57. http://dx.doi.org/10.52292/j.laar.2021.595.

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Both lithium ions and protons have been directly implicated in oxygen reduction and evolutionary responses and lithium hydroperoxide and lithium hydroxide are recognized as prevailing discharge ingredients. Attributes of lithium hydroperoxide shall be evaluated in principle. Impressively, the reaction of lithium hydroperoxide to triiodide shows quicker material properties, which allows a slightly lower excessive-potential during the charging cycle. The frontier molecular orbitals (FMOs), UV-Vis, and solvation model-based studies remained unknown. Therefore, we intended to study the Reaction pa

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WANG, ZHI-XIANG, and YONG DUAN. "DIRECT INTERACTION ENERGY: A COMPUTATIONAL QUANTITY FOR PARAMETERIZATION OF CONDENSED-PHASE FORCE FIELDS AND ITS APPLICATION TO HYDROGEN BONDING." Journal of Theoretical and Computational Chemistry 04, spec01 (2005): 689–705. http://dx.doi.org/10.1142/s0219633605001726.

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Using N-Methylacetamide (NMA) dimer and NMA–water as model complexes, the solvent effect on the protein inter- N – H ⋯ O =C and intra- N – H ⋯ OH 2, and C = O ⋯ H 2 O hydrogen bonding have been studied by the polarizable continuum model (PCM) ab initio calculations in the four media (vacuum, ether, nitromethane and water). In contrast to the empirical approaches, we suggested using the direction interaction energies (DE) to consider the solvent polarization, which can be derived from PCM ab initio calculations. The DEs of the model compounds in solvents are larger than their in vacuo binding e

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Alkorta, Ibon, Cristina Trujillo, Goar Sánchez-Sanz, and José Elguero. "Solvent and Substituent Effects on the Phosphine + CO2 Reaction." Inorganics 6, no. 4 (2018): 110. http://dx.doi.org/10.3390/inorganics6040110.

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A theoretical study of the substituent and solvent effects on the reaction of phosphines with CO2 has been carried out by means of Møller-Plesset (MP2) computational level calculations and continuum polarizable method (PCM) solvent models. Three stationary points along the reaction coordinate have been characterized, a pre-transition state (TS) assembly in which a pnicogen bond or tetrel bond is established between the phosphine and the CO2 molecule, followed by a transition state, and leading finally to the adduct in which the P–C bond has been formed. The solvent effects on the stability and

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Valverde, Clodoaldo, Ítalo Nuta Ribeiro, João Victor B. Soares, Basílio Baseia, and Francisco A. P. Osório. "Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT." Advances in Condensed Matter Physics 2019 (April 1, 2019): 1–12. http://dx.doi.org/10.1155/2019/8148392.

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In this work, the density functional theory (DFT) calculation combined with a polarizable continuum model (PCM) was used to study the solvent media effects on the electrical and geometrical behaviors of the Schiff-base derivative, (E)-4-[({4-[(pyridin-2-ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF). The linear and nonlinear optics parameters, as the dipole moment, linear polarizability, and first and second hyperpolarizabilities, were calculated at DFT/B3LYP/6-311+G(d) level, for the EPAF molecule in several solvent media. The dynamic behavior of the Hyper-Rayleigh Scattering (HRS) first

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Shenderovich, Ilya G., and Gleb S. Denisov. "NMR Properties of the Cyanide Anion, a Quasisymmetric Two-Faced Hydrogen Bonding Acceptor." Symmetry 13, no. 7 (2021): 1298. http://dx.doi.org/10.3390/sym13071298.

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The isotopically enriched cyanide anion, (13C≡15N)−, has a great potential as the NMR probe of non-covalent interactions. However, hydrogen cyanide is highly toxic and can decompose explosively. It is therefore desirable to be able to theoretically estimate any valuable results of certain experiments in advance in order to carry out experimental studies only for the most suitable molecular systems. We report the effect of hydrogen bonding on NMR properties of 15N≡13CH···X and 13C≡15NH···X hydrogen bonding complexes in solution, where X = 19F, 15N, and O=31P, calculated at the ωB97XD/def2tzvp a

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Huang, WenJuan, Jorge Llano, and James W. Gauld. "A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase." Canadian Journal of Chemistry 88, no. 8 (2010): 804–14. http://dx.doi.org/10.1139/v10-044.

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Uridine 5′-diphosphate glucuronic acid (UDPGlcUA) is a key intermediary metabolite in many species, including pathogenic bacteria and humans. It is biosynthesized from UDP-glucose (UDPGlc) by uridine diphosphate glucose dehydrogenase (UDPGlcDH) via a twofold two-electron–one-proton oxidation that successively transforms the 6-hydroxymethyl of glucopyranose into a formyl, and the latter into the final carboxylic function. The catalytic mechanism of UDPGlcDH was investigated using a large enzyme active-site model in combination with the B3LYP method and the polarizable continuum model (IEF-PCM)

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Sun, Haitao, Sean Ryno, Cheng Zhong, et al. "Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach." Journal of Chemical Theory and Computation 12, no. 6 (2016): 2906–16. http://dx.doi.org/10.1021/acs.jctc.6b00225.

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Alrawashdeh, Ahmad I., Mansour H. Almatarneh, and Raymond A. Poirier. "Computational study on the deamination reaction of adenine with OH−/nH2O (n = 0, 1, 2, 3) and 3H2O." Canadian Journal of Chemistry 91, no. 7 (2013): 518–26. http://dx.doi.org/10.1139/cjc-2012-0416.

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Deamination of adenine is one of several forms of premutagenic lesions occurring in DNA. In the present study, mechanisms for the deamination reaction of adenine with OH−/nH2O (n = 0, 1, 2, 3) and 3H2O were investigated. HF/6-31G(d), B3LYP/6-31G(d), MP2/6-31G(d), and B3LYP/6-31+G(d) levels of theory were employed to search for and optimize all geometries. Energies were calculated at the G3MP2B3 and CBS-QB3 levels of theory. The effect of solvent (water) was computed using the polarizable continuum model (PCM). Intrinsic reaction coordinate (IRC) calculations were performed for all transition s

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Silva, Weslley G. D. P., Carolyne B. Braga, and Roberto Rittner. "Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and 3 J HH coupling constant analyses." Beilstein Journal of Organic Chemistry 13 (May 17, 2017): 925–37. http://dx.doi.org/10.3762/bjoc.13.94.

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The understanding of the conformational behavior of amino acids and their derivatives is a challenging task. Here, the conformational analysis of esterified and N-acetylated derivatives of L-methionine and L-cysteine using a combination of 1H NMR and electronic structure calculations is reported. The geometries and energies of the most stable conformers in isolated phase and taking into account the implicit solvent effects, according to the integral equation formalism polarizable continuum model (IEF−PCM), were obtained at the ωB97X-D/aug-cc-pVTZ level. The conformational preferences of the co

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