Conformational Properties, Spectroscopy and Structure of ISATIN-(WATER)_{n=1-3} Clusters

Details Conformational Properties, Spectroscopy and Structure of ISATIN-(WATER)_{n=1-3} Clusters Conformational Properties, Spectroscopy and Structure of ISATIN-(WATER)_{n=1-3} Clusters

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confefa07s&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Computer Science

Theory

Scientific paper

The structure, stability and vibrational characteristics of Isatin-(Water)_n clusters with n=1=3 have been investigated using
second order Moller-Plesset (MP2) perturbation tehory and Density
Functional Theory (with B3LYP) methods employing the basis set
6-31+G(d). The vertical excitation energies for these complexes have
been also computed using the time-dependent density functional
theory. The three stable conformational isomers, each for Isatin-(Water)_1 and Isatin-(Water)_2 clusters were obtained. It is shown that in the
most stable isomer of Isatin-(Water)_1 cluster hydrogen bond between amide hydrogen and
oxygen of water is found stronger as compared to the H-bond in Indole-(Water)_1 cluster. For a particular position of
complexation of water, between the carbonyl oxygen's, results an
unusual increase in the dipole moment due to an electronic charge
displacement from the N atom to the C atom of the neighboring
carbonyl bond. This causes a large separation between the effective
charges forming the dipole. The complexes involving this position of
water are expected to show a small charge transfer character. The
experimentally observed electronic absorption peaks are reasonably
reproduced by the TD-DFT calculations and it is found that the
longest wavelength absorption peak of isatin at 406 nm is
significantly red shifted after addition of a water molecule.

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