On the energetic and structure of 2-piperidinic acid

Javier Cuervo; Luis Rincón; Rafael Almeida; Asiloé J. Mora; Gerzon Delgado; Alí Bahsas

doi:10.1016/S0022-2860(02)00215-6

On the energetic and structure of 2-piperidinic acid

Javier Cuervo
, Luis Rincón
, Rafael Almeida^*
, Asiloé J. Mora
, Gerzon Delgado
, Alí Bahsas

^*Corresponding author for this work

Universidad de los Andes Mérida

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	191-199
Number of pages	9
Journal	Journal of Molecular Structure
Volume	615
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-2860(02)00215-6
State	Published - 26 Sep 2002
Externally published	Yes

Keywords

2-Piperidinic acid
Ab initio calculation
Density functional theory calculations
Hydrogen bond
X-ray structure

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10.1016/S0022-2860(02)00215-6

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title = "On the energetic and structure of 2-piperidinic acid",

abstract = "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.",

keywords = "2-Piperidinic acid, Ab initio calculation, Density functional theory calculations, Hydrogen bond, X-ray structure",

author = "Javier Cuervo and Luis Rinc{\'o}n and Rafael Almeida and Mora, \{Asilo{\'e} J.\} and Gerzon Delgado and Al{\'i} Bahsas",

note = "Funding Information: This work was supported by CDCHT-ULA (Grant C-990-99-08-AA), CONICIT (Grants LAB-97000821 and LAB-97000665) and CeCalCULA.",

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doi = "10.1016/S0022-2860(02)00215-6",

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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 - https://www.scopus.com/pages/publications/0037179622

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 -

On the energetic and structure of 2-piperidinic acid

Abstract

Keywords

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