Stability of Complexes of Aromatic Amides with Bromide Anion:
Quantitative Structure-Property Relationships

J 2000

Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships

ČAJAN, Michal; Jiří DAMBORSKÝ; Ivan STIBOR a Jaroslav KOČA

Základní údaje

Originální název

Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships

Autoři

ČAJAN, Michal; Jiří DAMBORSKÝ; Ivan STIBOR a Jaroslav KOČA

Vydání

Journal of Chemical Information and Computer Sciences, Washington, DC, ACS, 2000, 0095-2338

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10401 Organic chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.929

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/00:00002352

Organizační jednotka

Přírodovědecká fakulta

Změněno: 13. 2. 2002 06:13, prof. Mgr. Jiří Damborský, Dr.

Anotace

V originále

Most of the theoretical studies published to-date on the structural and electronic properties of supramolecules have been devoted to the neutral or cationic co mplexes, while little is known about anionic systems. A detailed theoretical study of the interaction between simple aromatic amides and the bromide anion has recently been published (Cajan, M.; Stibor, I.; Koca, J. J. Phys. Chem. A 1999, 103, 3778). The present work focuses on the structural and physico-chemical parameters of simple aromatic amides related to their ability to form the 1:1 complex with a bromide anion. A quantitat ive structure-property relationships (QSPR) model for the prediction of association constants is proposed. The model based on 22 complexes and 9 molecular descriptors explained 96% (84% cross-validated) of the variance in association constants. The descri p tors employed in this model included parameters for the characterization of conformational behavior and the 3D structure of amide molecules, distribution of electron density on the amidic functional group and parameters for substitution on aromatic units. The quantitative structure-property relationship approach predicted the association constants with comparable quality, but significantly lower computational demand, than molecular modeling or standard quantum chemistry calculations.

Návaznosti

ME 276, projekt VaV

Název: Racionální re-design mikrobiálních enzymů podílejících se na degradaci toxických organických polutantů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Racionální re-design mikrobiálních enzymů podílejících se na degradaci toxických organických polutantů

MSM 143100005, záměr

Název: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Citovat

ČAJAN, Michal; Jiří DAMBORSKÝ; Ivan STIBOR a Jaroslav KOČA. Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences. Washington, DC: ACS, 2000, roč. 40, č. 5, s. 1151-1157. ISSN 0095-2338.

@article{333291,
   author = {Čajan, Michal and Damborský, Jiří and Stibor, Ivan and Koča, Jaroslav},
   article_location = {Washington, DC},
   article_number = {5},
   language = {eng},
   issn = {0095-2338},
   journal = {Journal of Chemical Information and Computer Sciences},
   title = {Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships},
   url = {http://www.ncbr.chemi.muni.cz/~jiri/ABSTRACTS/jcics00.html},
   volume = {40},
   year = {2000}
}

TY  - JOUR
ID  - 333291
AU  - Čajan, Michal - Damborský, Jiří - Stibor, Ivan - Koča, Jaroslav
PY  - 2000
TI  - Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships
JF  - Journal of Chemical Information and Computer Sciences
VL  - 40
IS  - 5
SP  - 1151
EP  - 1151
PB  - ACS
SN  - 00952338
UR  - http://www.ncbr.chemi.muni.cz/~jiri/ABSTRACTS/jcics00.html
N2  - Most of the theoretical studies published to-date on the structural and electronic properties of supramolecules have been devoted to the neutral or cationic co mplexes, while little is known about anionic systems. A detailed theoretical study of the interaction between simple aromatic amides and the bromide anion has recently been published (Cajan, M.; Stibor, I.; Koca, J. J. Phys. Chem. A 1999, 103, 3778). The present work focuses on the structural and physico-chemical parameters of simple aromatic amides related to their ability to form the 1:1 complex with a bromide anion. A quantitat ive structure-property relationships (QSPR) model for the prediction of association constants is proposed. The model based on 22 complexes and 9 molecular descriptors explained 96% (84% cross-validated) of the variance in association constants. The descri p tors employed in this model included parameters for the characterization of conformational behavior and the 3D structure of amide molecules, distribution of electron density on the amidic functional group and parameters for substitution on aromatic units. The quantitative structure-property relationship approach predicted the association constants with comparable quality, but significantly lower computational demand, than molecular modeling or standard quantum chemistry calculations.
ER  -

ČAJAN, Michal; Jiří DAMBORSKÝ; Ivan STIBOR a Jaroslav KOČA. Stability of Complexes of Aromatic Amides with Bromide Anion: Quantitative Structure-Property Relationships. \textit{Journal of Chemical Information and Computer Sciences}. Washington, DC: ACS, 2000, roč.~40, č.~5, s.~1151-1157. ISSN~0095-2338.

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