Vibrational spectroscopy of the G...C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F05%3A00021206" target="_blank" >RIV/61388963:_____/05:00021206 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Vibrational spectroscopy of the G...C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

Original language description

The results of harmonic and anharmonic frequency calculations on a guanine-cytosine complex with an enolic structure (a tautomeric form with cytosine in the enol form, and with a hydrogen at the 7-position on guanine), are presented and compared to gas-phase IR-UV double resonance spectral data. Harmonic frequencies were obtained at the RI-MP2/cc-pVDZ, RI-MP2/TZVPP and semiempirical PM3 levels of electronic structure theory. Anharmonic frequencies were obtained by the CC-VSCF method with improved PM3 potential surfaces; RI-MP2/cc-pVDZ level. A better agreement with experiment was obtained for anharmonic calculations.

Czech name

Vibrační spektroskopie páru bází guanin...cytosin - experiment, harmonické a anharmonické výpočty a původ anharmonického spřažení

Czech description

V publikaci jsou srovnána s experimentem vypočtená harmonická a anharmonická IČ spektra from pár bazí nuklových kyselin guanin?cytosin (7H tautomer guaninu a cytosine v enolické formě). Harmonické frekvence byly získány výpočtem na RI-MP2/cc-pVDZ, RI-MP2/TZVPP and semiempirické PM3 úrovni, anharmonické pak s využitím CC-VSCF metody. Lepší souhlas s experimentem byl získán pro anharmonické výpočty.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

—

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2005

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry. A

ISSN

1089-5639

e-ISSN

—

Volume of the periodical

109

Issue of the periodical within the volume

-

Country of publishing house

US - UNITED STATES

Number of pages

11

Pages from-to

6974-6984

UT code for WoS article

—

EID of the result in the Scopus database

—