## Abstract Systematic and extensive conformational search has been performed to characterize the gasโphase __N,N__โdimethylaminopropanol structures. A total of 91 unique trail structures were generated by allowing for all the singleโbond rotamers. All the trial structures were initially optimized
Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers
โ Scribed by Joanna E. Rode; Jan Cz. Dobrowolski; Joanna Sadlej
- Publisher
- Springer-Verlag
- Year
- 2010
- Tongue
- English
- Weight
- 344 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1610-2940
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๐ SIMILAR VOLUMES
Ab initio SCF molecular orbital calculations have been performed to ascertain the conformational preferences of protonated, neutral, and deprotonated amidine [HC(=NH)NHz], using the 3-21G split valence basis set. The states of eight stable species, eight transition states, and four higher-order sadd
Ab initio molecular orbital calculations at the MP2/6-31G\*//MP2/6-31G\* + ZPE level have been performed in order to explore the reaction between CH 3 OH 2 + and CH 3 OH. The detailed mechanism of proton transfer, CH 3 OH 2 + + CH 3 OH ยฎ CH 3 OH + CH 3 OH 2 + , and of cationic nucleophilic substitut
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