Raman spectrum, conformational stability, barriers to internal rotations and DFT calculations of 1,1,1-trifluoro-propane-2-thione with double-internal-symmetric rotor

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2005.03.007 ◽

2005 ◽

Vol 62 (4-5) ◽

pp. 800-807 ◽

Author(s):

Tarek A. Mohamed ◽

Rabei S. Farag

Keyword(s):

Raman Spectrum ◽

Dft Calculations ◽

Conformational Stability ◽

Internal Rotations ◽

Symmetric Rotor

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Vibrational analysis, conformational stability, force constants, barriers to internal rotations, RHF, MP2 and DFT calculations oftrans,trans-2,4-hexadiene

Journal of Raman Spectroscopy ◽

10.1002/jrs.1227 ◽

2004 ◽

Vol 35 (10) ◽

pp. 869-878 ◽

Author(s):

Tarek A. Mohamed ◽

Mohamed M. Abo Aly

Keyword(s):

Dft Calculations ◽

Conformational Stability ◽

Vibrational Analysis ◽

Force Constants ◽

Internal Rotations

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VIBRATIONAL ANALYSIS, CONFORMATIONAL STABILITY, FORCE CONSTANTS, INTERNAL ROTATION BARRIERS, MP2=FULL AND DFT CALCULATIONS OF 1,3-DIMETHYLURACIL TAUTOMERS

Журнал структурной химии ◽

10.15372/jsc20160109 ◽

2016 ◽

Vol 57 (1) ◽

Keyword(s):

Dft Calculations ◽

Internal Rotation ◽

Conformational Stability ◽

Vibrational Analysis ◽

Force Constants

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Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.182 ◽

2014 ◽

Vol 132 ◽

pp. 615-628 ◽

Author(s):

Swapnil Singh ◽

Harshita Singh ◽

Anubha Srivastava ◽

Poonam Tandon ◽

Kirti Sinha ◽

...

Keyword(s):

Charge Transfer ◽

Dft Calculations ◽

Vibrational Spectroscopy ◽

Conformational Stability ◽

Transfer Properties

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How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues

International Journal of Quantum Chemistry ◽

10.1002/qua.25758 ◽

2018 ◽

Vol 118 (22) ◽

pp. e25758 ◽

Author(s):

Mohammad Goli ◽

Seifollah Jalili

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Conformational Stability ◽

Electronic Density

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Conformational stability, spectral analysis (infrared, Raman and NMR) and DFT calculations of 2-Amino-5-(ethylthio)-1,3,4-thiadiazole

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.10.002 ◽

2017 ◽

Vol 1130 ◽

pp. 434-441 ◽

Author(s):

Tarek A. Mohamed ◽

Ahmed E. Hassan ◽

Ibrahim A. Shaaban ◽

Ahmed M. Abuelela ◽

Wajdi M. Zoghaib

Keyword(s):

Spectral Analysis ◽

Dft Calculations ◽

Conformational Stability

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Vibrational analysis, conformational stability, force constants, internal rotation barriers, MP2=full and DFT calculations of 1,3-dimethyluracil tautomers

Journal of Structural Chemistry ◽

10.1134/s0022476616010091 ◽

2016 ◽

Vol 57 (1) ◽

pp. 76-89 ◽

Author(s):

U. A. Soliman

Keyword(s):

Dft Calculations ◽

Internal Rotation ◽

Conformational Stability ◽

Vibrational Analysis ◽

Force Constants

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FT-Raman spectrum and conformational stability of liquid chlorocarbonyl isocyanate

Journal of Molecular Structure ◽

10.1016/0022-2860(92)80078-v ◽

1992 ◽

Vol 266 ◽

pp. 271-276 ◽

Author(s):

J.F. Sullivan ◽

S.K. Nandy ◽

Min Joo Lee ◽

J.R. Durig

Keyword(s):

Raman Spectrum ◽

Conformational Stability ◽

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Reinvestigation of benzothiazoline-2-thione and 2-mercaptobenzothiazole tautomers: Conformational stability, barriers to internal rotation and DFT calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.07.037 ◽

2008 ◽

Vol 868 (1-3) ◽

pp. 27-36 ◽

Author(s):

Tarek A. Mohamed ◽

Ahmed M. Mustafa ◽

Wajdi M. Zoghaib ◽

Mahmoud S. Afifi ◽

Rabei S. Farag ◽

...

Keyword(s):

Dft Calculations ◽

Internal Rotation ◽

Conformational Stability ◽

Barriers To Internal Rotation

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Conformational stability, vibrational spectra, molecular structure, NBO and HOMO–LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.032 ◽

2013 ◽

Vol 104 ◽

pp. 14-25 ◽

Author(s):

M. Arivazhagan ◽

S. Jeyavijayan ◽

J. Geethapriya

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Vibrational Spectra ◽

Conformational Stability ◽

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NIR-Raman spectrum and DFT calculations of okadaic acid DSP marine biotoxin microprobe

Journal of Raman Spectroscopy ◽

10.1002/jrs.4870 ◽

2016 ◽

Vol 47 (6) ◽

pp. 636-642 ◽

Author(s):

S. Cintă Pinzaru ◽

Cs. Müller ◽

I. S. Tódor ◽

B. Glamuzina ◽

V. Chis

Keyword(s):

Raman Spectrum ◽

Dft Calculations ◽

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