Molecular structure, vibrational spectral assignments, HOMO–LUMO, MESP, Mulliken analysis and thermodynamic properties of 2,6-xylenol and 2,5-dimethyl cyclohexanol based on DFT calculation

Dft Calculation ◽

Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation

Materials Today Proceedings ◽

10.1016/j.matpr.2019.02.078 ◽

2019 ◽

Vol 8 ◽

pp. 37-46 ◽

Cited By ~ 4

Author(s):

M. Krishna Priya ◽

B.K. Revathi ◽

V. Renuka ◽

S. Sathya ◽

P. Samuel Asirvatham

Keyword(s):

Molecular Structure ◽

Thermal Properties ◽

1H Nmr ◽

Dft Calculation ◽

Nmr Analysis ◽

Chalcone Derivative ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

Molecular structure, frontier molecular orbitals, NBO, MESP and thermodynamic properties of 5,12-dibromo perylene with DFT calculation methods

International Journal of Chemistry and Technology ◽

10.32571/ijct.695754 ◽

2020 ◽

Vol 4 (1) ◽

pp. 49-59

Author(s):

Murat AKMAN ◽

Ahmet Çağrı ATA ◽

Ümit YİLDİKO ◽

İsmail CAKMAK

Keyword(s):

Molecular Structure ◽

Dft Calculation ◽

Molecular Orbitals ◽

Frontier Molecular Orbitals ◽

Calculation Methods

Study on the Structure-Activity Relationship between the Molecular Structure of Sulfate Gemini Surfactant and Surface Activity, Thermodynamic Properties and Foam Properties

Chemical Engineering Science ◽

10.1016/j.ces.2021.116857 ◽

2021 ◽

pp. 116857

Author(s):

Junjun Feng ◽

Zhihu Yan ◽

Jiamei Song ◽

Jincheng He ◽

Guang Zhao ◽

...

Keyword(s):

Molecular Structure ◽

Surface Activity ◽

Gemini Surfactant ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Foam Properties

Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid

International Journal of Quantum Chemistry ◽

10.1002/qua.24177 ◽

2012 ◽

Vol 113 (6) ◽

pp. 852-858 ◽

Cited By ~ 10

Author(s):

Lourdes del Olmo ◽

Rafael López ◽

José M. García de la Vega

Keyword(s):

Molecular Structure ◽

Ionic Liquid ◽

Thermodynamic Properties

Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090116 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S22-S31

Author(s):

Sarvendra Kumar ◽

Surbhi ◽

M. K. Yadav

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Hartree Fock ◽

Internal Coordinates ◽

Molecular structure, FT Raman, IR, NLO, NBO, HOMO-LUMO analysis, physicochemical descriptors, ADME parameters, pharmacokinetic Bioactivity report on 2, 3, 5, 6 –Tetra Chloro-P- Benzoquinone

Журнал структурной химии ◽

10.26902/jsc_id79909 ◽

2021 ◽

Vol 62 (9) ◽

Author(s):

A. Suvitha ◽

M.A.M. El-Mansy ◽

G. Kothandan ◽

A. Steephen

Keyword(s):

Molecular Structure ◽

Physicochemical Descriptors ◽

Homo Lumo ◽

Ft Raman

Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO–LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.117 ◽

2014 ◽

Vol 132 ◽

pp. 110-120 ◽

Cited By ~ 5

Author(s):

C. Selvarani ◽

V. Balachandran ◽

K. Vishwanathan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectral Studies ◽

Functional Theory ◽

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.10.035 ◽

2012 ◽

Vol 1007 ◽

pp. 136-145 ◽

Cited By ~ 21

Author(s):

V. Balachandran ◽

K. Parimala

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Density Functional Methods ◽

Functional Methods ◽

Preparation of Imidazol-2-ylidene Carbene Palladacycles with Bi- and Tridentate Schiff Bases - Analyses of the Spectroscopic, Molecular Structure, and DFT Calculation Data

European Journal of Inorganic Chemistry ◽

10.1002/ejic.201501067 ◽

2015 ◽

Vol 2016 (3) ◽

pp. 422-431 ◽

Cited By ~ 2

Author(s):

Leticia Naya ◽

Digna Vázquez-García ◽

Alberto Fernández ◽

Margarita López-Torres ◽

Vicente Ojea ◽

...

Keyword(s):

Molecular Structure ◽

Schiff Bases ◽

Dft Calculation ◽

Calculation Data

Theoretical investigations on molecular structure, vibrational spectra, HOMO, LUMO, NBO analysis and hyperpolarizability calculations of thiophene-2-carbohydrazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.08.091 ◽

2014 ◽

Vol 118 ◽

pp. 321-330 ◽

Cited By ~ 25

Author(s):

V. Balachandran ◽

A. Janaki ◽

A. Nataraj

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Nbo Analysis ◽

Theoretical Investigations ◽