Anharmonic Vibrational Analysis of Dihalogenomethanes and Dihalogenoethanes by Density-Functional Theory Calculations

Kazuhiko Furuya; Akira Sakamoto; Mitsuo Tasumi

doi:10.1246/bcsj.20190226

Anharmonic Vibrational Analysis of Dihalogenomethanes and Dihalogenoethanes by Density-Functional Theory Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20190226 ◽

2019 ◽

Vol 92 (12) ◽

pp. 1993-2003 ◽

Cited By ~ 1

Author(s):

Kazuhiko Furuya ◽

Akira Sakamoto ◽

Mitsuo Tasumi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

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):

Density Functional Theory ◽

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

X Ray

Download Full-text

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 Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

Download Full-text

Anharmonic vibrational analysis of 3,4-diaminopyridine and 3-aminopyridine by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.04.013 ◽

2010 ◽

Vol 76 (5) ◽

pp. 502-512 ◽

Cited By ~ 23

Author(s):

J. Karpagam ◽

N. Sundaraganesan ◽

S. Kalaichelvan ◽

S. Sebastian

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

Anharmonic Vibrational Analysis of Ethylene, Butadiene, and Longer Conjugated Alkenes by Double-Hybrid Density-Functional Theory Calculations

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20200032 ◽

2020 ◽

Vol 93 (5) ◽

pp. 647-654

Author(s):

Kazuhiko Furuya ◽

Akira Sakamoto ◽

Mitsuo Tasumi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

Download Full-text

Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations

Journal of Raman Spectroscopy ◽

10.1002/jrs.1239 ◽

2004 ◽

Vol 35 (11) ◽

pp. 947-955 ◽

Cited By ~ 12

Author(s):

Rosa M. S. Álvarez ◽

Ricardo N. Farías ◽

Peter Hildebrandt

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Infrared And Raman Spectroscopy

Download Full-text

Molecular geometry and vibrational analysis of 1-(2, 5-dimethyl-furan-3-yl)-ethanone by using density functional theory calculations

Materials Today Proceedings ◽

10.1016/j.matpr.2019.06.010 ◽

2019 ◽

Vol 18 ◽

pp. 2019-2025

Author(s):

Katta Eswar Srikanth ◽

D. Jagadeeswara Rao ◽

V. Seetaramaiah ◽

A. Veeraiah

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory

Download Full-text

Anharmonic vibrational analysis of uracil by ab initio Hartree–Fock and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.013 ◽

2009 ◽

Vol 895 (1-3) ◽

pp. 18-20 ◽

Cited By ~ 9

Author(s):

Tabish Rasheed ◽

Shabbir Ahmad ◽

S.M. Afzal ◽

K. Rahimullah

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Hartree Fock

Download Full-text

Vibrational analysis of infrared spectra of matrix-isolated transient silenes on basis of density functional theory calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00398-0 ◽

1998 ◽

Vol 443 (1-3) ◽

pp. 175-189 ◽

Cited By ~ 12

Author(s):

Valery N. Khabashesku ◽

Konstantin N. Kudin ◽

John L. Margrave

Keyword(s):

Density Functional Theory ◽

Infrared Spectra ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

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

Journal of Chemical Crystallography ◽

10.1007/s10870-014-0519-1 ◽

2014 ◽

Vol 44 (6) ◽

pp. 330-336 ◽

Cited By ~ 1

Author(s):

Kayed A. Abu-Safieh ◽

Monther A. Khanfar ◽

Musa I. El-Barghouthi ◽

Basem F. Ali

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text

Ab Initio Density Functional Theory Calculations and Vibrational Analysis of Zinc-Bound 4-Methylimidazole as a Model of a Histidine Ligand in Metalloenzymes†

The Journal of Physical Chemistry A ◽

10.1021/jp012251f ◽

2002 ◽

Vol 106 (14) ◽

pp. 3377-3390 ◽

Cited By ~ 55

Author(s):

Koji Hasegawa ◽

Taka-aki Ono ◽

Takumi Noguchi

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory

Download Full-text