same level of theory. In case of 4b X-ray coordinates were
used for calculation of electronic excitation. All the theoretical
calculations were performed using the GAUSSIAN 03 W29 set
of programs. Molecular orbital plots were generated using the
program MOLDEN.30
Acknowledgements
The authors are grateful to Professor G. Hogarth, Department
of Chemistry, University College of London for confirming the
+1 oxidation state of one of the compounds (2) by ESR and
magnetic moment measurements and Dr G. J. Sanjayan, National
Chemical Laboratory, Pune, India for the 31P NMR spectra.
Thanks are due to the Director, S.A.I.F., Central Drug Research
Institute, Lucknow, India for ESI mass spectra. Financial supports
in the form of a scheme to S.B., SRF to J.C. and S.S. by the
Council of Scientific and Industrial Research, India are gratefully
acknowledged.
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Computational details
The energy optimized geometry of 4a was calculated using
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The energies and intensities of 50 lowest-energy spin allowed
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