✦ LIBER ✦

FTIR and FT-Raman spectra and density functional computations of the vibrational spectra, molecular geometry and atomic charges of the biomolecule: 5-bromouracil

✍ Scribed by V. K. Rastogi; M. A. Palafox; L. Mittal; N. Peica; W. Kiefer; K. Lang; S. P. Ojha

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 336 KB
Volume: 38
Category: Article
ISSN: 0377-0486
DOI: 10.1002/jrs.1725

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Fourier transform Raman spectrum and ab

Fourier transform Raman spectrum and ab initio and density functional computations of the vibrational spectrum, molecular geometry, atomic charges and some molecular properties of the anticarcinogenic drug 5-fluorouracil

✍ V. K. Rastogi; Vaibhav Jain; R. A. Yadav; Chatar Singh; M. Alcolea Palafox 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 118 KB 👁 1 views

Density functional and experimental stud

Density functional and experimental studies on the FT-IR and FT-Raman spectra and structure of benzoic acid and 3,5-dichloro salicylic acid

✍ V. Krishnakumar; R. Mathammal 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 218 KB 👁 1 views

## Abstract FT‐IR and FT‐Raman spectra of benzoic acid (BA) and 3,5‐dichloro salicylic acid (SA) have been recorded in the regions of 4000–400 and 4000–50 cm^−1^ respectively. The spectra were interpreted with the aid of normal coordinate analysis following the full structure optimizations and forc

The performance of different density fun

The performance of different density functional methods in the calculation of molecular structures and vibrational spectra of platinum(II) antitumor drugs: cisplatin and carboplatin

✍ Rafał Wysokiński; Danuta Michalska 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 189 KB 👁 1 views

## Abstract A comparison of eight density functional models for predicting the molecular structures, vibrational frequencies, infrared intensities, and Raman scattering activities of platinum(II) antitumor drugs, cisplatin and carboplatin, is reported. Methods examined include the pure density func

Density functional study on the structur

Density functional study on the structural conformations and intramolecular charge transfer from the vibrational spectra of the anticancer drug combretastatin-A2

✍ L. Padmaja; C. Ravikumar; D. Sajan; I. Hubert Joe; V. S. Jayakumar; G. R. Pettit 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB

Density functional and ab initio studies

Density functional and ab initio studies of the molecular structure and vibrational spectra of novel O,O′-diethyl-N-(α-aryloxyacetyl)thiophosphorylhydrazine herbicides

✍ Wei Li; Qiaofeng Wu; Yong Ye; Mingdao Luo; Deqing Shi; Jiming Hu 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 203 KB

Vibrational analysis of trans-stilbene i

Vibrational analysis of trans-stilbene in the excited singlet state by time-dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra

✍ Kyosuke Tsumura; Kazuhiko Furuya; Akira Sakamoto; Mitsuo Tasumi 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 190 KB 👁 1 views