Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one

Spectroscopic (FT-IR and FT-Raman) investigation, first order hyperpolarizability, NBO, HOMO–LUMO and MEP analysis of 6-nitrochromone by ab initio and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.09.094 ◽

2015 ◽

Vol 136 ◽

pp. 771-781 ◽

Cited By ~ 4

Author(s):

J. Senthil kumar ◽

S. Jeyavijayan ◽

M. Arivazhagan

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

First Order ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

Download Full-text

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.011 ◽

2013 ◽

Vol 114 ◽

pp. 449-474 ◽

Cited By ~ 13

Author(s):

N. Prabavathi ◽

A. Nilufer ◽

V. Krishnakumar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Conformational Stability ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

Functional Theory ◽

Nlo Properties ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman

Download Full-text

FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.013 ◽

2008 ◽

Vol 71 (1) ◽

pp. 59-67 ◽

Cited By ~ 13

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

Ft Raman

Download Full-text

Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) insights, electronic profiling and DFT computations on ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-nitrophenyl)methanone, an imidazole-bearing anti-Candida agent

Open Chemistry ◽

10.1515/chem-2018-0005 ◽

2018 ◽

Vol 16 (1) ◽

pp. 50-63 ◽

Cited By ~ 3

Author(s):

Lamya H. Al-Wahaibi ◽

Munusamy Govindarajan ◽

Ali A. El-Emam ◽

Mohamed I. Attia

Keyword(s):

Density Functional Theory ◽

Title Compound ◽

Density Functional ◽

Orbital Method ◽

Functional Theory ◽

Nmr Characterization ◽

Td Dft ◽

Ft Ir ◽

C Nmr ◽

Ft Raman

AbstractThe anti-Candida agent, ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]amnio}oxy(4-nitropheny) methanone (IPAONM), was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR) characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were calculated and interpreted. The energy and oscillator strengths of the IPAONM molecule were calculated by time-dependent density functional theory (TD-DFT). In addition, frontier molecular orbitals and molecular electrostatic potential diagram of the title compound were computed and analyzed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies was carried out using TD-DFT approach. The 1H and 13C NMR chemical shift values of the title compound were calculated by the gauge independent atomic orbital method and compared with the experimental results.

Download Full-text

Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

Chemical Data Collections ◽

10.1016/j.cdc.2019.100291 ◽

2019 ◽

Vol 24 ◽

pp. 100291 ◽

Cited By ~ 3

Author(s):

K.R. Santhy ◽

M. Daniel Sweetlin ◽

S. Muthu ◽

Christina Susan Abraham ◽

M. Raja

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman ◽

Methyl Pyridine

Download Full-text

Vibrational spectra (FT-IR and FT-Raman), molecular structure, natural bond orbital, and TD-DFT analysis of l-Asparagine Monohydrate by Density Functional Theory approach

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.05.040 ◽

2014 ◽

Vol 133 ◽

pp. 190-200 ◽

Cited By ~ 9

Author(s):

S. Sylvestre ◽

S. Sebastian ◽

S. Edwin ◽

M. Amalanathan ◽

S. Ayyapan ◽

...

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Natural Bond Orbital ◽

Theory Approach ◽

Functional Theory ◽

Td Dft ◽

Ft Ir ◽

Ft Raman

Download Full-text

Density functional theory studies on the structure, spectra (FT-IR, FT-Raman, and UV) and first order molecular hyperpolarizability of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine: Comparison to experimental data

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2012.11.005 ◽

2013 ◽

Vol 64 ◽

pp. 134-147 ◽

Cited By ~ 29

Author(s):

Parag Agarwal ◽

Neetu Choudhary ◽

Archana Gupta ◽

Poonam Tandon

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Molecular Hyperpolarizability ◽

Ft Ir ◽

Ft Raman

Download Full-text

FT-IR, FT-Raman, Molecular Geometry, Vibrational Assignments, Ab-Initio and Density Functional Theory Calculations for 4-hydroxy-2,6-dimethyl pyrimidine

International Journal of Science and Research (IJSR) ◽

10.21275/art20163751 ◽

2017 ◽

Vol 6 (1) ◽

pp. 483-496

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Ir ◽

Ft Raman

Download Full-text

Quantum mechanical analysis, spectroscopic (FT-IR, FT-Raman, UV-Visible) study, and HOMO-LUMO analysis of (1 S ,2 R )-2-amino-1-phenylpropan-1-ol using Density Functional Theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2017.01.096 ◽

2017 ◽

Vol 231 ◽

pp. 116-125 ◽

Cited By ~ 11

Author(s):

C. Charanya ◽

S. Sampathkrishnan ◽

N. Balamurugan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mechanical Analysis ◽

Quantum Mechanical ◽

Functional Theory ◽

Ft Ir ◽

Uv Visible ◽

Homo Lumo ◽

Ft Raman

Download Full-text

Experimental and theoretical (FT-IR, FT-Raman, UV–vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.03.072 ◽

2014 ◽

Vol 130 ◽

pp. 41-53 ◽

Cited By ~ 36

Author(s):

Amit Kumar ◽

Vipin Deval ◽

Poonam Tandon ◽

Archana Gupta ◽

E. Deepak D’silva

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Analysis ◽

Optical Material ◽

Functional Theory ◽

First Order ◽

Non Linear ◽

Ft Ir ◽

Linear Optical ◽

Ft Raman

Download Full-text