๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Investigations of the excited-state properties of isocytosine: An ab initio approach

โœ Scribed by M. K. Shukla; J. Leszczynski

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
281 KB
Volume
77
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

โœฆ Synopsis

The molecular geometries in the ground and lowest singlet -U and U

ลฝ

. n-excited states of three tautomers of isocytosine keto-N H, keto-N H, and enol and 3 1 their complexes with a water molecule were optimized at the ab initio level of theory ลฝ . applying the 6-311qqG d, p basis set. Excited-state calculations were carried out using ลฝ . configuration interaction involving singly excited configurations CIS . The effect of bulk ลฝ . aqueous solvation was studied applying the polarized continuum model PCM of the ลฝ . self-consistent reaction field SCRF theory. The geometries of the tautomers were found U ลฝ U . to be highly nonplanar in theexcited state while in the second singlet nexcited state, the geometries were found planar, including the amino group which was pyramidal in the ground as well as in the -U excited states. In the lowest singlet -U state, keto-N H tautomer was found to be dissociative in the gas phase. It has been 1

shown that the isocytosine would phototautomerize in the excited state, and fluorescence would originate from the lowest singlet excited state of the keto-N H tautomer. แฎŠ

๐Ÿ“œ SIMILAR VOLUMES

An ab initio Investigation of the Mechan
An ab initio Investigation of the Mechanism of Ester Reduction
โœ Pietro Cremaschi; Gabriele Morosi; Prof. Dr. Massimo Simonetta ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 243 KB

Acidic solutions containing more than lo-' mol/L H2S became somewhat turbid, presumably due to formation of colloidal sulfur. It was found, however, that this did not significantly influence the results of pulse experiments. a) D .

All-Electron Ab Initio Investigation of
All-Electron Ab Initio Investigation of the Electronic States of the PdC Molecule
โœ Irene Shim; Karl A. Gingerich ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 97 KB ๐Ÿ‘ 1 views

The electronic structure of transition metal containing molecules are extremely complicated and extensive calculations are required for reliable descriptions. In spite of this the results can often be interpreted in simple terms. The electronic structure of PdC is consistent with the molecular orbit

Mechanism of the Allylic Rearrangement o
Mechanism of the Allylic Rearrangement of Allyloxo Metal Oxo Complexes: An Ab Initio Theoretical Investigation
โœ Stรฉphane Bellemin-Laponnaz; Jean Pierre Le Ny; Alain Dedieu ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 315 KB ๐Ÿ‘ 1 views

The mechanism of the isomerization of allyl alcohols by the 1,3transposition of a hydroxy group, which is catalyzed by transition metal complexes in a high oxidation state, has been investigated by ab initio quantum chemical calculations for a trioxorhenium catalyst. The calculations point to a cycl