TY - JOUR
T1 - On the energetic and structure of 2-piperidinic acid
AU - Cuervo, Javier
AU - Rincón, Luis
AU - Almeida, Rafael
AU - Mora, Asiloé J.
AU - Delgado, Gerzon
AU - Bahsas, Alí
N1 - Funding Information:
This work was supported by CDCHT-ULA (Grant C-990-99-08-AA), CONICIT (Grants LAB-97000821 and LAB-97000665) and CeCalCULA.
PY - 2002/9/26
Y1 - 2002/9/26
N2 - In this paper we investigate, by means of ab initio (RHF) and density functional theory calculations, the energetic, electronic and structural properties of the 2-piperidinic acid, in gas phase and explicitly interacting with a number of water molecules. We find that two water molecules, placed in the vicinity of the amino acid, are needed in order to stabilize the zwitterionic structure. These two water molecules and the amino acid form a cyclic structure that maximizes the hydrogen bond cooperativity. These results are compared with the crystal structure of the 2-piperidinic acid.
AB - In this paper we investigate, by means of ab initio (RHF) and density functional theory calculations, the energetic, electronic and structural properties of the 2-piperidinic acid, in gas phase and explicitly interacting with a number of water molecules. We find that two water molecules, placed in the vicinity of the amino acid, are needed in order to stabilize the zwitterionic structure. These two water molecules and the amino acid form a cyclic structure that maximizes the hydrogen bond cooperativity. These results are compared with the crystal structure of the 2-piperidinic acid.
KW - 2-Piperidinic acid
KW - Ab initio calculation
KW - Density functional theory calculations
KW - Hydrogen bond
KW - X-ray structure
UR - http://www.scopus.com/inward/record.url?scp=0037179622&partnerID=8YFLogxK
U2 - 10.1016/S0022-2860(02)00215-6
DO - 10.1016/S0022-2860(02)00215-6
M3 - Artículo
AN - SCOPUS:0037179622
SN - 0022-2860
VL - 615
SP - 191
EP - 199
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
IS - 1-3
ER -