The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma
✦ LIBER ✦
Quantum Mechanical Conformational Analysis of β-Alanine Zwitterion in Aqueous Solution
✍ Scribed by Nielsen, Peter Aadal; Norrby, Per-Ola; Liljefors, Tommy; Rega, Nadia; Barone, Vincenzo
- Book ID
- 120629676
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 83 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
AB INITIO MO AND MONTE CARLO SIMULATION
✍
Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi
📂
Article
📅
1997
🏛
John Wiley and Sons
🌐
English
⚖ 190 KB
👁 2 views
A quantum Mechanical Investigation of th
✍
Gould, Ian R.; Cornell, Wendy D.; Hillier, Ian H.
📂
Article
📅
1994
🏛
American Chemical Society
🌐
English
⚖ 958 KB
Mechanism of 4-vinylpyridinium zwitterio
✍
V.A. Petrovskaya; V.A. Kabanov; V.A. Kargin
📂
Article
📅
1970
🏛
Elsevier Science
⚖ 501 KB
A Conformation Examination of Poly-L-ala
✍
Gratzer, Walter B.; Doty, Paul.
📂
Article
📅
1963
🏛
American Chemical Society
🌐
English
⚖ 681 KB
Temperature and pressure effects on conf
✍
Takahiro Takekiyo; Takashi Imai; Minoru Kato; Yoshihiro Taniguchi
📂
Article
📅
2004
🏛
Wiley (John Wiley & Sons)
🌐
English
⚖ 183 KB
👁 1 views
## Abstract We investigated the temperature and pressure effects on conformational equilibria of __N__‐acetyl‐L‐alanine‐__N__′‐methylamide (AAlaMA) in aqueous solution by Raman spectroscopy. Scattering intensities in the skeletal stretching mode of AAlaMA in aqueous solution were decomposed into so
Theoretical Study of the Tautomeric/Conf
✍
Nagy, Peter I.; Noszál, Béla
📂
Article
📅
2000
🏛
American Chemical Society
🌐
English
⚖ 181 KB