Molecular Structure and Density Functional Theory Calculations of 3-(3-Nitrothien-2-yl)indole: Structural and Vibrational Analysis

Density Functional ◽

Vibrational Analysis ◽

Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17851 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1759-1767

Author(s):

Kani Arici

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Hartree Fock

MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Density Functional ◽

Spectroscopic Properties ◽

Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Cited By ~ 21

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

Hartree Fock

Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

Molecular Structure Determination by EXAFS of [Y(NCS)6]3-Units in Solid State and in Solution. A Comparison with Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp982125k ◽

1998 ◽

Vol 102 (38) ◽

pp. 7435-7441 ◽

Cited By ~ 7

Author(s):

Sofía Díaz-Moreno ◽

José M. Martínez ◽

Adela Muñoz-Páez ◽

Hideto Sakane ◽

Iwao Watanabe

Keyword(s):

Molecular Structure ◽

Solid State ◽

Structure Determination ◽

Density Functional ◽

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.048 ◽

2012 ◽

Vol 94 ◽

pp. 152-163 ◽

Cited By ~ 9

Author(s):

Amanda P. Neves ◽

Maria D. Vargas ◽

Claudio A. Téllez Soto ◽

Joanna M. Ramos ◽

Lorenzo do C. Visentin ◽

...

Keyword(s):

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Functional Theory ◽

X Ray

The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Functional Theory ◽

Gas Phase Electron Diffraction

ChemInform Abstract: Molecular Structure of C(GeBr3)4 Determined by Gas-Phase Electron Diffraction and Density Functional Theory Calculations: Implications for the Length and Stability of Ge-C Bonds in Crystalline Semiconductor Solids.

ChemInform ◽

10.1002/chin.199805001 ◽

2010 ◽

Vol 29 (5) ◽

pp. no-no

Author(s):

A. HAALAND ◽

D. J. SHOROKHOV ◽

T. G. STRAND ◽

J. KOUVETAKIS ◽

M. O'KEEFFE

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Crystalline Semiconductor ◽

Gas Phase Electron Diffraction