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European Journal of Organic Chemistry, ISSN 1434-193X, 01/2019, Volume 2019, Issue 2-3, pp. 478 - 485
We report calculated activation barriers for the Diels–Alder reaction between substituted butadienes and ethenes with density functional theory at the M06–2X... 
Frontier orbital theory | Chemical valence | Cycloaddition | Density functional calculations | Energy decomposition analysis | Diels–Alder reaction | POLYCYCLIC AROMATIC-HYDROCARBONS | MAIN-GROUP | CHEMISTRY, ORGANIC | DEEPER INSIGHT | CYCLOADDITIONS | BASIS-SETS | Diels-Alder reaction | BOND | ACTIVATION STRAIN MODEL | NATURAL ORBITALS
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 02/2019, Volume 1178, pp. 285 - 289
This work presents an experimental and computational comparison study of the structural, HOMO-LUMO transitions and spectral properties of three dimethylamino... 
Dimethyl chalcone | Frontier molecular orbital analysis | Energy gaps | Functional groups | Transmittance and UV–Vis spectra | HOMO-LUMO transitions | Transmittance and UV Vis spectra | CHEMISTRY, PHYSICAL | PHOTOPHYSICAL PROPERTIES | Islamic schools | Density functionals | Hydrogen | Analysis | Radiation
Journal Article
Tetrahedron Letters, ISSN 0040-4039, 08/2017, Volume 58, Issue 34, pp. 3362 - 3365
Frontier molecular orbital contribution analysis (FMO-CA) model is used for determining the regioselectivity of nucleophilic addition to substituted arynes.... 
Regioselectivity | Frontier molecular orbital | Aryne | Contribution analysis | ORGANIC-SYNTHESIS | FACILE N-ARYLATION | 1,3-DIPOLAR CYCLOADDITIONS | DIELS-ALDER REACTIONS | FUNCTIONALIZED HETEROCYCLES | CHEMISTRY, ORGANIC | BENZYNE | CHEMISTRY | CARBON-CARBON | GENERATION | TRANSITION-METAL-FREE
Journal Article
Materials Research Innovations, ISSN 1432-8917, 09/2018, Volume 22, Issue 6, pp. 361 - 373
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 02/2015, Volume 137, pp. 321 - 327
The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method... 
(E)-2-cyano-3-(3-hydroxyphenyl)acrylamide | IR spectra | DFT | Frontier molecular orbital | NBO analysis | ACID | ANILINE | CORRELATION-ENERGY | RAMAN | CRYSTAL | PARAMETERS | SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | SPECTRA | EXCHANGE
Journal Article
Chemical Engineering Journal, ISSN 1385-8947, 07/2014, Volume 247, pp. 275 - 282
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2013, Volume 34, Issue 28, pp. 2421 - 2429
Bond Fukui functions and matrices are introduced for ab initio levels of theory using a Mulliken atoms in molecules model. It is shown how these indices may be... 
Fukui function | reactivity | electronic‐structure | density functional theory | electronic-structure | ENERGY | DUAL-DESCRIPTOR MATRICES | AB-INITIO | FRONTIER-ELECTRON THEORY | PARAMETERS | PAIR DENSITY | CHEMISTRY, MULTIDISCIPLINARY | WAVE FUNCTIONS | FRAMEWORK | CHEMICAL-REACTIVITY | DENSITY-FUNCTIONAL THEORY | Models, Chemical | Quantum Theory
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2019, Volume 726, pp. 87 - 92
Basicity is an important parameter with impact on biological systems and technological problems. The HOMO-LUMO and FERMO theoretical approaches can describe... 
Molecular orbital | Acid-base behaviour | ГFERMO | Localization degree | FERMO | HOMO-LUMO | LIMITS | ACID | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | CHEMISTRY, PHYSICAL | FRONTIER ORBITALS | PROTON AFFINITIES | Gamma(FERMO) | DRIVEN REACTIONS | Amines | Hydrogen-ion concentration | Nitrogen | Organic acids | Alcohols
Journal Article
by Wu, HN and Wang, J and Li, H and Ma, NN and Zhang, T and Shi, SQ and Yan, LK and Su, ZM
COMPUTATIONAL AND THEORETICAL CHEMISTRY, ISSN 2210-271X, 08/2016, Volume 1089, pp. 28 - 34
To obtain more reasonable Frontier Molecular Orbital (FMO) energies of alpha-Keggin anion [PW12O40](3-), the influence of different density functional theory... 
ANION | THERMOCHEMICAL KINETICS | APPROXIMATION | Frontier molecular orbital | AB-INITIO | Polyoxometalate | CHIROPTICAL PROPERTIES | CHEMISTRY, PHYSICAL | [PW12O40](3-) | NONCOVALENT INTERACTIONS | EXCHANGE-CORRELATION ENERGY | ELECTRONIC-STRUCTURES | DFT | Functionals | Density functional theory | METAL
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 01/2014, Volume 118, pp. 543 - 551
The vibrational frequencies of acetophenone thiosemicarbazone in the ground state were calculated by using density functional method (B3LYP) with 6-31G(d),... 
Acetophenone thiosemicarbazone | DFT | Frontier molecular orbital | Vibrational spectra | NBO analysis | SPACE-GROUP FREQUENCIES | FT-RAMAN | CRYSTAL-STRUCTURE | CORRELATION-ENERGY | HARTREE-FOCK | MOLLER-PLESSET | SCALING FACTORS | SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | SPECTRA | DERIVATIVES | Structure | Optical properties | Analysis | Crystals
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 08/2016, Volume 1089, pp. 28 - 34
To obtain more reasonable Frontier Molecular Orbital (FMO) energies of α-Keggin anion [PW O ] , the influence of different density functional theory (DFT)... 
Polyoxometalate | Density functional theory | Functionals | Frontier molecular orbital | [PW12O40]3 | PW
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 06/2012, Volume 92, pp. 137 - 147
► PES scan was performed to identify the stable conformer of the title molecule. ► Geometrical parameters of both monomer and dimer structure were predicted. ►... 
MEP surface | Dimer | NBO | Frontier molecular orbitals | Vibrational spectra | 6-Nitro-m-toluic acid | FT-RAMAN SPECTRA | BENZOIC-ACID | IR SPECTRA | AB-INITIO | DFT CALCULATIONS | BENZENE DERIVATIVES | INITIO HARTREE-FOCK | INFRARED-SPECTRA | DIMERIC STRUCTURES | SALICYLIC-ACID | SPECTROSCOPY
Journal Article