Intra ion-ion interactions in aqueous solution: Β-alanine zwitterion and 1,2-ethenediammonium

Ky Youb Nam; Jeong Hyeok Yoon; Kyoung Tai No

doi:10.1016/S0009-2614(00)00084-1

Intra ion-ion interactions in aqueous solution: Β-alanine zwitterion and 1,2-ethenediammonium

Ky Youb Nam, Jeong Hyeok Yoon, Kyoung Tai No

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

Abstract

To illuminate the behavior of ion pairs in aqueous solution, both ab initio SCRF MO calculation and MD simulation were performed. The free energy difference of each system was decomposed into contributing components in order to investigate the role of the water in aqueous solution. In aqueous solution, the dominant component contributing to the ion pair stability, is not a solute-solute interaction, but an ion pair-water interaction and the energy change that originated from the rearrangement of the water molecules around the ion pair.

Original language	English
Pages (from-to)	391-395
Number of pages	5
Journal	Chemical Physics Letters
Volume	319
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(00)00084-1
Publication status	Published - 2000 Mar 17

Bibliographical note

Funding Information:
This work was supported by The Korean Research Center for Theoretical Physics and Chemistry, The Korea Science and Engineering Foundation (1999-2-123-001-3) and STEPI/FOTD.

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/S0009-2614(00)00084-1

Cite this

@article{c164e1e36d7a4967ae373faf942b67d9,

title = "Intra ion-ion interactions in aqueous solution: Β-alanine zwitterion and 1,2-ethenediammonium",

abstract = "To illuminate the behavior of ion pairs in aqueous solution, both ab initio SCRF MO calculation and MD simulation were performed. The free energy difference of each system was decomposed into contributing components in order to investigate the role of the water in aqueous solution. In aqueous solution, the dominant component contributing to the ion pair stability, is not a solute-solute interaction, but an ion pair-water interaction and the energy change that originated from the rearrangement of the water molecules around the ion pair.",

author = "Nam, {Ky Youb} and Yoon, {Jeong Hyeok} and No, {Kyoung Tai}",

note = "Funding Information: This work was supported by The Korean Research Center for Theoretical Physics and Chemistry, The Korea Science and Engineering Foundation (1999-2-123-001-3) and STEPI/FOTD. ",

year = "2000",

month = mar,

day = "17",

doi = "10.1016/S0009-2614(00)00084-1",

language = "English",

volume = "319",

pages = "391--395",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "3-4",

}

TY - JOUR

T1 - Intra ion-ion interactions in aqueous solution

T2 - Β-alanine zwitterion and 1,2-ethenediammonium

AU - Nam, Ky Youb

AU - Yoon, Jeong Hyeok

AU - No, Kyoung Tai

N1 - Funding Information: This work was supported by The Korean Research Center for Theoretical Physics and Chemistry, The Korea Science and Engineering Foundation (1999-2-123-001-3) and STEPI/FOTD.

PY - 2000/3/17

Y1 - 2000/3/17

N2 - To illuminate the behavior of ion pairs in aqueous solution, both ab initio SCRF MO calculation and MD simulation were performed. The free energy difference of each system was decomposed into contributing components in order to investigate the role of the water in aqueous solution. In aqueous solution, the dominant component contributing to the ion pair stability, is not a solute-solute interaction, but an ion pair-water interaction and the energy change that originated from the rearrangement of the water molecules around the ion pair.

AB - To illuminate the behavior of ion pairs in aqueous solution, both ab initio SCRF MO calculation and MD simulation were performed. The free energy difference of each system was decomposed into contributing components in order to investigate the role of the water in aqueous solution. In aqueous solution, the dominant component contributing to the ion pair stability, is not a solute-solute interaction, but an ion pair-water interaction and the energy change that originated from the rearrangement of the water molecules around the ion pair.

UR - http://www.scopus.com/inward/record.url?scp=84961982020&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84961982020&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(00)00084-1

DO - 10.1016/S0009-2614(00)00084-1

M3 - Article

AN - SCOPUS:84961982020

SN - 0009-2614

VL - 319

SP - 391

EP - 395

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Intra ion-ion interactions in aqueous solution: Β-alanine zwitterion and 1,2-ethenediammonium

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this