The Library
Gas phase structural stability of neutral and zwitterionic forms of alanine in presence of (H2O)n=1–7 clusters : a density functional theory study
Tools
Ojha, Animesh K., Vyas, Nidhi and Dubey, Satya (2012) Gas phase structural stability of neutral and zwitterionic forms of alanine in presence of (H2O)n=1–7 clusters : a density functional theory study. Computational and Theoretical Chemistry, 1002 . pp. 16-23. doi:10.1016/j.comptc.2012.09.010 ISSN 2210271X.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://dx.doi.org/10.1016/j.comptc.2012.09.010
Abstract
In the present contribution we have examined the gas phase structural stability of zwitterionic alanine (ZAla) relative to the stability of neutral alanine (Ala) in presence of water clusters of size n = 1–7 using Density Functional Theory (DFT) calculations. The gas phase structural energy, and thermodynamical parameters of Ala–(H2O)n=1–7 and ZAla–(H2O)n=2–7 complexes are calculated at B3LYP/6-311++G(d,p) level of theory. We do not get stable structure of ZAla and ZAla + (H2O) in gas phase. This implies that the hydrogen bonding with one water molecule does not produce stable structure of ZAla. However, we found the existence of stable structure of ZAla–(H2O)2 complex in gas phase. This essentially means that at least two water molecules are required to produce stable structure of ZAla in gas phase. Further, we also observed that the Ala–(H2O)2 is relatively more stable than that of ZAla–(H2O)2. The optimized energy of Ala–(H2O)3 and ZAla–(H2O)3 complexes is found to be almost same and thus these two complexes are said to be isoenergetic. The ZAla–(H2O)n complex is found to be structurally as well as thermodynamically more stable than that of Ala–(H2O)n for n ⩾ 4. It indicates that the possibility of finding the ZAla–(H2O)n complex is larger than that of Ala–(H2O)n for n ⩾ 4 in gas phase. The above observations are also well supported by the thermodynamical parameters such as: Gibbs energy, enthalpy and entropy of the complexes.
Item Type: | Journal Article | ||||
---|---|---|---|---|---|
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > WMG (Formerly the Warwick Manufacturing Group) | ||||
Journal or Publication Title: | Computational and Theoretical Chemistry | ||||
Publisher: | Elsevier | ||||
ISSN: | 2210271X | ||||
Official Date: | 15 December 2012 | ||||
Dates: |
|
||||
Volume: | 1002 | ||||
Page Range: | pp. 16-23 | ||||
DOI: | 10.1016/j.comptc.2012.09.010 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |