Interpretation of Indirect Nuclear Spin_Spin Couplings in
Isomers of Adenine: Novel Approach to Analyze Coupling Electron
Deformation Density Using Localized Molecular Orbitals

J 2010

Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

MAREK, Radek, Anežka KŘÍSTKOVÁ, Kateřina MALIŇÁKOVÁ, Jaromír TOUŠEK, Jaromír MAREK et. al.

Basic information

Original name

Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

Authors

MAREK, Radek (203 Czech Republic, guarantor, belonging to the institution), Anežka KŘÍSTKOVÁ (203 Czech Republic), Kateřina MALIŇÁKOVÁ (203 Czech Republic, belonging to the institution), Jaromír TOUŠEK (203 Czech Republic, belonging to the institution), Jaromír MAREK (203 Czech Republic, belonging to the institution), Michal HOCEK (203 Czech Republic), Olga L. MALKINA (703 Slovakia) and Vladimir G. MALKIN (703 Slovakia)

Edition

The Journal of Physical Chemistry A, American Chemical Society, 2010, 1089-5639

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

DOI: 10.1021/jp102186r

Impact factor

Impact factor: 2.732

RIV identification code

RIV/00216224:14310/10:00044350

Organization unit

Faculty of Science

UT WoS

000278805700016

Keywords in English

coupling constant; coupling electron deformation density; localized molecular orbitals; adenine

Abstract

V originále

In this study, long_range 1H_13C and 1H_15N coupling constants for N_alkyl derivatives related to four tautomers of adenine are investigated in DMSO and DMF solutions. To investigate the structural dependence of the coupling constants and to understand how polarization propagates in the system, Fermi contact (FC) terms were calculated for the individual isomers and analyzed by using density functional theory (DFT), and the coupling pathways were visualized using real_space functions. The coupling electron deformation densities (CDD) of several 1H_X (X = 13C, 15N) pairs are evaluated and compared. In order to analyze the CDD in more detail, a new approach to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar approach has been applied to split the value of the FC contribution to the J coupling into the LMO contributions.

Links

LC06030, research and development project

Name: Biomolekulární centrum

Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre

MSM0021622413, plan (intention)

Name: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment

Citovat

MAREK, Radek, Anežka KŘÍSTKOVÁ, Kateřina MALIŇÁKOVÁ, Jaromír TOUŠEK, Jaromír MAREK, Michal HOCEK, Olga L. MALKINA and Vladimir G. MALKIN. Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals. The Journal of Physical Chemistry A. American Chemical Society, 2010, vol. 114, No 24, p. 6689-6700. ISSN 1089-5639.

@article{891269,
   author = {Marek, Radek and Křístková, Anežka and Maliňáková, Kateřina and Toušek, Jaromír and Marek, Jaromír and Hocek, Michal and Malkina, Olga L. and Malkin, Vladimir G.},
   article_number = {24},
   keywords = {coupling constant; coupling electron deformation density; localized molecular orbitals; adenine},
   language = {eng},
   issn = {1089-5639},
   journal = {The Journal of Physical Chemistry A},
   title = {Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals},
   url = {http://pubs.acs.org/doi/abs/10.1021/jp102186r},
   volume = {114},
   year = {2010}
}

TY  - JOUR
ID  - 891269
AU  - Marek, Radek - Křístková, Anežka - Maliňáková, Kateřina - Toušek, Jaromír - Marek, Jaromír - Hocek, Michal - Malkina, Olga L. - Malkin, Vladimir G.
PY  - 2010
TI  - Interpretation of Indirect Nuclear Spin_Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
JF  - The Journal of Physical Chemistry A
VL  - 114
IS  - 24
SP  - 6689-6700
EP  - 6689-6700
PB  - American Chemical Society
SN  - 10895639
KW  - coupling constant
KW  - coupling electron deformation density
KW  - localized molecular orbitals
KW  - adenine
UR  - http://pubs.acs.org/doi/abs/10.1021/jp102186r
N2  - In this study, long_range 1H_13C and 1H_15N coupling constants for N_alkyl derivatives related to four tautomers of adenine are investigated in DMSO and DMF solutions. To investigate the structural dependence of the coupling constants and to understand how polarization propagates in the system, Fermi contact (FC) terms were calculated for the individual isomers and analyzed by using density functional theory (DFT), and the coupling pathways were visualized using real_space functions. The coupling electron deformation densities (CDD) of several 1H_X (X = 13C, 15N) pairs are evaluated and compared. In order to analyze the CDD in more detail, a new approach to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar approach has been applied to split the value of the FC contribution to the J coupling into the LMO contributions.
ER  -

MAREK, Radek, Anežka KŘÍSTKOVÁ, Kateřina MALIŇÁKOVÁ, Jaromír TOUŠEK, Jaromír MAREK, Michal HOCEK, Olga L. MALKINA and Vladimir G. MALKIN. Interpretation of Indirect Nuclear Spin\_{}Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals. \textit{The Journal of Physical Chemistry A}. American Chemical Society, 2010, vol.~114, No~24, p.~6689-6700. ISSN~1089-5639.

Detailed Information on Publication Record