ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560350305
