Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of 5,7-dibromo-8-hydroxyquinoline and 5,7-dichloro-8-hydroxyquinoline based on Density Functional Theory

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.07.022 ◽

2011 ◽

Vol 1004 (1-3) ◽

pp. 51-66 ◽

Author(s):

A. Lakshmi ◽

V. Balachandran ◽

A. Janaki

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory ◽

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Comparative vibrational spectroscopic studies, HOMO–LUMO and NBO analysis of N-(phenyl)-2,2-dichloroacetamide, N-(2-chloro phenyl)-2,2-dichloroacetamide and N-(4-chloro phenyl)-2,2-dichloroacetamide based on density functional theory

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.04.008 ◽

2013 ◽

Vol 1016 ◽

pp. 8-21 ◽

Author(s):

Neetu Choudhary ◽

Saba Bee ◽

Archana Gupta ◽

Poonam Tandon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory ◽

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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 ◽

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 ◽

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Vibrational assignment, HOMO–LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.04.025 ◽

2014 ◽

Vol 130 ◽

pp. 466-479 ◽

Author(s):

K. Rajalakshmi ◽

S. Gunasekaran ◽

S. Kumaresan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Nbo Analysis ◽

Vibrational Assignment ◽

Functional Theory ◽

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Amide ⇔ Imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using Density Functional Theory

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113273 ◽

2021 ◽

pp. 113273

Author(s):

Maryam Amra Jordaan ◽

Oluwakemi Ebenezer ◽

Khethiwe Mthiyane ◽

Nkululeko Damoyi ◽

Michael Shapi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Nbo Analysis ◽

Functional Theory ◽

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Density functional theory, comparative vibrational spectroscopic studies, NBO, HOMO–LUMO analyses and thermodynamic functions of N-(bromomethyl)phthalimide and N-(chloromethyl)phthalimide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.01.034 ◽

2012 ◽

Vol 91 ◽

pp. 146-157 ◽

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

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Density functional theory, comparative vibrational spectroscopic studies, HOMO–LUMO, first hyperpolarizability analyses of 2-fluoro 5-nitrotoluene and 2-bromo 5-nitrotoluene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.10.002 ◽

2013 ◽

Vol 104 ◽

pp. 77-86 ◽

Author(s):

V. Krishnakumar ◽

R. Sangeetha ◽

R. Mathammal ◽

D. Barathi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Spectroscopic Studies ◽

First Hyperpolarizability ◽

Functional Theory ◽

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Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO–LUMO analyses of 2,6-Bis(chloromethyl)pyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.07.111 ◽

2012 ◽

Vol 97 ◽

pp. 1023-1032 ◽

Author(s):

V. Balachandran ◽

S. Lalitha ◽

S. Rajeswari

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Spectroscopic Studies ◽

Functional Theory ◽

Rotational Isomers ◽

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α-Bromo-p-tolunitrile: Conformational stability, vibrational spectroscopic studies, NBO analysis and thermodynamic functions based on density functional theory

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.03.040 ◽

2013 ◽

Vol 1042 ◽

pp. 15-24 ◽

Author(s):

A. Janaki ◽

V. Balachandran ◽

A. Lakshmi

Keyword(s):

Density Functional Theory ◽

Thermodynamic Functions ◽

Density Functional ◽

Conformational Stability ◽

Spectroscopic Studies ◽

Nbo Analysis ◽

Functional Theory

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Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.036 ◽

2014 ◽

Vol 133 ◽

pp. 449-456 ◽

Author(s):

Y. Shyma Mary ◽

Nasser R. El-Brollosy ◽

Ali A. El-Emam ◽

Omar A. Al-Deeb ◽

P.J. Jojo ◽

...

Keyword(s):

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Chemotherapeutic Agent ◽

Density Functional Theory Calculations ◽

Nbo Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Agent Based ◽

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STRUCTURES, ABSORPTION SPECTRA, AND ELECTRONIC PROPERTIES OF POLYFLUORENE AND ITS DERIVATIVES: A THEORETICAL STUDY

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633606002520 ◽

2006 ◽

Vol 05 (03) ◽

pp. 595-608 ◽

Author(s):

KRIENGSAK SRIWICHITKAMOL ◽

SONGWUT SURAMITR ◽

POTJAMAN POOLMEE ◽

SUPA HANNONGBUA

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Level Energy ◽

Excitation Energies ◽

Lumo Energy ◽

Functional Theory ◽

Local Energy Minimum ◽

The structural and energetic properties of polyfluorene and its derivatives were investigated, using quantum chemical calculations. Conformational analysis of bifluorene was performed by using ab initio (HF/6-31G* and MP2/6-31G*) and density functional theory (B3LYP/6-31G*) calculations. The results showed that the local energy minimum of bifluorene lies between the coplanar and perpendicular conformation, and the B3LYP/6-31G* calculations led to the overestimation of the stability of the planar pi systems. The HOMO-LUMO energy differences of fluorene oligomers and its derivatives — 9,9-dihexylfluorene (DHPF), 9,9-dioctylfluorene (PFO), and bis(2-ethylhexyl)fluorene (BEHPF) — were calculated at the B3LYP/6-31G* level. Energy gaps and effective conjugation lengths of the corresponding polymers were obtained by extrapolating HOMO-LUMO energy differences and the lowest excitation energies to infinite chain length. The lowest excitation energies and the maximum absorption wavelength of polyfluorene were also performed, employing the time-dependent density functional theory (TDDFT) and ZINDO methods. The extrapolations, based on TDDFT and ZINDO calculations, agree well with experimental results. These theoretical methods can be useful for the design of new polymeric structures with a reducing energy gap.

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