✦ LIBER ✦

Analysis of structure and vibrational spectra of 2,5-dihydroxybenzoicacid based on density functional theory calculations

✍ Scribed by V. Krishnakumar; N. Surumbarkuzhali

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 205 KB
Volume: 41
Category: Article
ISSN: 0377-0486
DOI: 10.1002/jrs.2460

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Analysis of vibrational spectra of 2-flu

Analysis of vibrational spectra of 2-fluoro-6-nitrotoluene based on density functional theory calculations

✍ V. Krishnakumar; S. Dheivamalar 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 1 views

## Abstract The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G\*\* method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels an

Structure and vibrational analysis of 1-

Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations

✍ V. Krishnakumar; R. Mathammal 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 150 KB 👁 1 views

Density functional theory calculations a

Density functional theory calculations and vibrational spectra of p-bromonitrobenzene

✍ V. Krishnakumar; N. Jayamani; R. Mathammal 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 126 KB

Density functional theory study on molec

Density functional theory study on molecular structure and vibrational IR spectra of isocytosine

✍ Józef S. Kwiatkowski; Jerzy Leszczynski 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb

Density functional theory calculations a

Density functional theory calculations and vibrational spectra of 3,5 dichloro hydroxy benzaldehyde and 2,4 dichloro benzaldehyde

✍ V. Krishnakumar; R. Mathammal 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB

## Abstract The solid‐phase Fourier transform infrared (FT‐IR) and FT‐Raman spectra of 3,5 dichloro hydroxy benzaldehyde (DHB) and 2,4 dichloro benzaldehyde (DB) have been recorded in the regions 4000–400 and 4000–0 cm^−1^, respectively. Theoretical information on the optimized geometry, harmonic v

Fourier-transform infrared and Raman spe

Fourier-transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of 1,4,5-triazanaphthalene

✍ V. Krishnakumar; R. Ramasamy 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB 👁 1 views