Molecular structure, vibrational spectroscopic, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of N-tert-butoxy carbonyl-L-phenylalanine by DFT methods

Dft Methods ◽

Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.02.129 ◽

2014 ◽

Vol 127 ◽

pp. 473-483 ◽

Cited By ~ 2

Author(s):

V. Balachandran ◽

V. Karunakaran

Keyword(s):

Molecular Structure ◽

Thermodynamic Properties ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile

Spectroscopy Letters ◽

10.1080/00387010.2021.1932964 ◽

2021 ◽

pp. 1-18

Author(s):

G. Golding Sheeba ◽

D. Usha ◽

M. Amalanathan ◽

M. Sony Michael Mary ◽

H. MarshanRobert

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Natural Bond Orbital ◽

Cancer Drug ◽

Anti Cancer ◽

Molecular structure, the effect of solvent on UV–vis and NMR, FT–IR and FT–Raman spectra, NBO, frontier molecular orbital analysis of Mitomycin anticancer drug

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.01.099 ◽

2018 ◽

Vol 256 ◽

pp. 238-246 ◽

Cited By ~ 11

Author(s):

Mostafa Khajehzadeh ◽

Nasrin Sadeghi

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

Raman Spectra ◽

Anticancer Drug ◽

Effect Of Solvent ◽

Ft Ir ◽

Orbital Analysis ◽

Ft Raman

ChemInform Abstract: Molecular Structure of Gaseous Titanium Tris(tetrahydroborate), Ti(BH4) 3: Experimental Determination by Electron Diffraction and Molecular Orbital Analysis of Some Ti(BH4)3 Derivatives.

ChemInform ◽

10.1002/chin.199124001 ◽

2010 ◽

Vol 22 (24) ◽

pp. no-no

Author(s):

C. J. DAIN ◽

A. J. DOWNS ◽

M. J. GOODE ◽

D. G. EVANS ◽

K. T. NICHOLLS ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Experimental Determination ◽

Molecular Orbital ◽

ChemInform Abstract: KINETIC ACIDITY OF DIASTEREOTOPIC PROTONS IN SULFONIUM IONS. 2. THIOLANIUM CATIONS. X-RAY MOLECULAR STRUCTURE OF 8-METHYL-8-THIONIABICYCLO(4.3.0)NONANE TETRAFLUOROBORATE AND QUANTITATIVE PERTURBATIONAL MOLECULAR ORBITAL ANALYSIS OF DI

Chemischer Informationsdienst ◽

10.1002/chin.198231063 ◽

1982 ◽

Vol 13 (31) ◽

Author(s):

G. D. ANDREETTI ◽

F. BERNARDI ◽

A. BOTTONI ◽

A. FAVA

Keyword(s):

Molecular Structure ◽

Molecular Orbital ◽

X Ray ◽

Sulfonium Ions ◽

Kinetic Acidity ◽

Theoretical study of the C- vs. O-Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects

International Journal of Quantum Chemistry ◽

10.1002/qua.560480863 ◽

1993 ◽

Vol 48 (S27) ◽

pp. 713-721 ◽

Cited By ~ 1

Author(s):

Victor G. Saragoni ◽

Renato R. Contreras ◽

Arie J. Aizman

Keyword(s):

Molecular Orbital ◽

Solvent Effects ◽

Theoretical Study ◽

ChemInform Abstract: An Approach to Functionalized Cubanes. Regioselectivities and Frontier Molecular Orbital Analysis in the Addition of Dimethyl Cyclobutadiene- 1,2-dicarboxylate to Quinones.

ChemInform ◽

10.1002/chin.199427041 ◽

2010 ◽

Vol 25 (27) ◽

pp. no-no

Author(s):

G. MEHTA ◽

M. B. VISWANATH ◽

E. D. JEMMIS ◽

G. N. SASTRY

Keyword(s):

Molecular Orbital ◽

An approach to functionalized cubanes. Regioselectivities and frontier molecular orbital analysis in the addition of dimethyl cyclobutadiene-1,2-dicarboxylate to quinones

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29940000433 ◽

1994 ◽

pp. 433 ◽

Cited By ~ 3

Author(s):

Goverdhan Mehta ◽

M. Balaji Viswanath ◽

Eluvathingal D. Jemmis ◽

G. Narahari Sastry

Keyword(s):

Molecular Orbital ◽

Molecular structure, vibrational spectra (FTIR and FT Raman) and natural bond orbital analysis of 4-Aminomethylpiperidine: DFT study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.154 ◽

2014 ◽

Vol 131 ◽

pp. 587-598 ◽

Cited By ~ 22

Author(s):

G. Mahalakshmi ◽

V. Balachandran

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Natural Bond Orbital ◽

Dft Study ◽

Orbital Analysis ◽

Ft Raman

Synthesis, crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbothioamide

Chemical Data Collections ◽

10.1016/j.cdc.2017.11.001 ◽

2017 ◽

Vol 11-12 ◽

pp. 220-231 ◽

Cited By ~ 8

Author(s):

P. Sivajeyanthi ◽

M. Jeevaraj ◽

K. Balasubramani ◽

V. Viswanathan ◽

D. Velmurugan

Keyword(s):

Crystal Structure ◽

Molecular Orbital ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽