Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene (original) (raw)
FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO–LUMO analysis of 1-naphthaleneacetic acid methyl ester
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
View PDFchevron_right
Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
View PDFchevron_right
Molecular structure, polarizability, hyperpolarizability analysis and spectroscopic characterization of 1-(chloromethyl)-2-methylnaphthalene with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
View PDFchevron_right
NBO, NLO, HOMO–LUMO, NMR and Electronic spectral study on 1-Bromo-4-Methyl Naphthalene Quantum Computational and Spectroscopic (FT-IR, FT-Raman) Methods
International Journal of Advanced Science and Engineering (IJASE)
View PDFchevron_right
FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene
sengeny periandy
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2010
View PDFchevron_right
Computational Studies on the Molecular Structure, Vibrational Spectra, Natural Bond Orbital, Molecular Electrostatic Potential and UV-Vis Analyses of (E)-3-(4-bromophenyl)-1-(3,4-dichlorophenyl)Prop-2-En-1-One
Ujval Gupta
Materials Focus, 2014
View PDFchevron_right
Electronic structure, electric moments and vibrational analysis of 3-(2-methoxyphenoxy) propane-1,2-diol by ab initio and density functional theory
Vijay Narayan
Journal of Atomic and Molecular Sciences, 2011
View PDFchevron_right
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
Antonio Marquez
Journal of Computational Chemistry, 2005
View PDFchevron_right
Modeling of Molecular Charge Distribution on the Basis of Experimental Infrared Intensities and First-Principles Calculations: The Case of CH Bonds
Alberto Milani
Journal of Physical Chemistry A, 2010
View PDFchevron_right
Spectroscopic studies (FTIR, FT-Raman and UV), potential energy surface scan, normal coordinate analysis and NBO analysis of (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl) piperidine-3,4,5-triol by DFT methods
s muthu
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013
View PDFchevron_right
Quantum chemical results as input for solid state calculations: charge transfer states in molecular crystals
Grzegorz Mazur
2000
View PDFchevron_right
A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds
Suresh CH
View PDFchevron_right
Vibrational spectroscopic [FT-IR, FT-Raman] investigation on (2,4,5-Trichlorophenoxy) Acetic acid using computational [HF and DFT] analysis
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
View PDFchevron_right
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
Chen Lv
Applied Surface Science, 2005
View PDFchevron_right
Vibrational Spectral Analysis on FT-IR, FT- Raman, 1 H & 13 C NMR and UV-Visible using Density Functional Theory (DFT) investigation: Docking and Antibacterial Studies of 4- Carboxyphenylboronic acid
Dr. Sundari Sadayappan
International Journal of Research and Analytical Reviews (IJRAR), 2018
View PDFchevron_right
FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
View PDFchevron_right
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor
Ciro A. Guido, Pietro Cortona
Journal of Chemical Theory and Computation, 2013
View PDFchevron_right
Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
Dr.k sambath kumar
View PDFchevron_right
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
Ali Çoruh
Structural Chemistry, 2011
View PDFchevron_right
Molecular Physics: Special Issue FASE
Thibaut Sizun
Molecular Physics, 2012
View PDFchevron_right
The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules
Yousif Husain Azeez
Journal of physical chemistry and functional materials, 2019
View PDFchevron_right
Molecular structure and vibrational and chemical shift assignments of 6-(2-hydroxyethyl)-2,3,4-triphenyl-2,6-dihydro-7 H-pyrazolo[3,4- d]pyridazin-7-one by DFT and ab initio HF calculations
Sibel Demir
Journal of Molecular Structure, 2011
View PDFchevron_right
Scaled Quantum Chemical Calculations and FTIR , FT-Raman Spectra , NBO , Thermodynamical behavior , HOMO-LUMO and Electronic Structure Calculatuions on 4-( Dimethylamine ) Benzophenone
V BALACHANDRAN
2016
View PDFchevron_right
Vibrational Spectroscopic (FT-IR and FT-Raman) Studies, HOMO LUMO Analysis and Electrostatic Potential Surface Of 2-Amino-4, 5-Dimethyl-3-Furancarbonitrile
Rasheed Mp
View PDFchevron_right
An experimental and theoretical study on the electrostatic effect of an appended cationic group on electronic properties of aromatic systems
Viviana Grosso
Physical Chemistry Chemical Physics, 2007
View PDFchevron_right
DENSITY-FUNCTIONAL THEORY OF THE ELECTRONIC STRUCTURE OF MOLECULES'
志昌 陳
View PDFchevron_right
Experimental (FT-IR, FT-Raman) and theoretical (HF and DFT) investigation and HOMO and LUMO analysis on the structure of p-fluoronitrobenzene
sengeny periandy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
View PDFchevron_right
Study of intramolecular charge transfer of Michler’s ketone using time dependent density functional theory
Surajit Ghosh
Journal of Molecular Structure-theochem, 2008
View PDFchevron_right
On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study
Anna Kaczmarek-Kędziera
Journal of Molecular Modeling, 2012
View PDFchevron_right
The π-type hydrogen bond with triple C–C bond acting as a proton-acceptor. A gradient-corrected hybrid HF-DFT and MP2 study of the phenol–acetylene dimer in the neutral S 0 ground state
Ljupco Pejov, V. Stefov
Chemical Physics, 2006
View PDFchevron_right
Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor–acceptor systems. Part I
Eric Perpète
The Journal of Chemical Physics, 2002
View PDFchevron_right
Nano Science * Corresponding Author Atomic Charges and Molecular Orbital Analysis of Naphthalene Under External Electric Field
Selvaraju Karuppannan
View PDFchevron_right
IRJET-Molecular Structure, Spectroscopic(FT-IR,FT-Raman, NMR,UV), HOMO- LUMO Analysis of 1-Bromo-4-Nitrobenzene by Quantum Computational Methods
IRJET Journal
View PDFchevron_right
Reinvestigation of photoinduced intramolecular charge transfer reaction in p-Dimethylaminobenzaldehyde by spectroscopic method and Density Functional Theory (DFT) calculation
Bijan Paul
Journal of Luminescence, 2012
View PDFchevron_right