D. Sumathi

Annamalai University

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P.G. Seethalakshmi

ASA College

Nattamai Bhuvanesh

Texas A&M University

G.S. Suresh Kumar

National Institute for Interdisciplinary Science and Technology

S. Kumaresan

Dhanalakshmi Srinivasan Group of Institutions

H. Saleem

Cairo University

S. Kumaresan

Arignar Anna Memorial Cancer Hospital & Research Institute

A. Nathiya

Annamalai University

N. Rameshbabu

National Institute of Technology Tiruchirappalli

D. Usha

Manonmaniam Sundaranar University

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Manonmaniam Sundaranar University

Annamalai University

Anna University, Chennai

National Institute of Technology Tiruchirappalli

Bharathiar University

Noorul Islam University

Cairo University

PRIST University

Immanuel Kant Baltic Federal University

Bharathidasan University

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FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)

Journal of new developments in Chemistry (2017)

D. Sumathi H. Saleem A. Nathiya N. Rameshbabu D. Usha

A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted.

HOMO/LUMO

Mulliken population analysis

Methylene

10.14302/issn.2377-2549.jndc-17-1459

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CCDC 899819: Experimental Crystal Structure Determination

The Cambridge Structural Database (2013)

G.S. Suresh Kumar P.G. Seethalakshmi D. Sumathi Nattamai Bhuvanesh S. Kumaresan

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

10.5517/ccz6bfx

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CCDC 899818: Experimental Crystal Structure Determination

The Cambridge Structural Database (2013)

G.S. Suresh Kumar P.G. Seethalakshmi D. Sumathi Nattamai Bhuvanesh S. Kumaresan

10.5517/ccz6bdw

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Syntheses, structural characterization, and DPPH radical scavenging activity of cocrystals of caffeine with 1- and 2-naphthoxyacetic acids

Journal of Molecular Structure (2012)

G.S. Suresh Kumar P.G. Seethalakshmi D. Sumathi Nattamai Bhuvanesh S. Kumaresan