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International Conference on Molecular Spectroscopy, Białka Tatrzańska 2017
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T9: O–6
Comparative computational study of C-N and C-C bonding
visible to NIR absorbing croconines
Anuj Tripathi, V.M. Vidya, and Chetti Prabhakar
1
1
Department of Chemistry, National Institute of Technology, Kurukshetra, India,
e-mail: chetti@nitkkr.ac.in
Lowest electronic excitations in two series of croconine dyes; 1) with C–N bonding
molecules having absorption in visible region (400–600 nm) and 2) with C–C bonding
molecules showing absorption in visible to near infrared (NIR) region (600–900 nm) are
analyzed with DFT, TDDFT and SAC-CI methods. The lowest electronic excitations in C-C
bonding croconines (CCR) are always having 200–300 nm red shifted absorption than its
corresponding C-N bonding croconines (NCR). The reason for this drastic red shift in CCR
series than its corresponding NCR has been systematically studied and found that, CCR series
are with less charge transfer in nature and are having larger diradical character, whereas NCR
series molecules are showing larger charge transfer with lower diradical character. The change
in bonding mode of croconate from C–N to C–C, destabilization of HOMO and stabilization of
LUMO was observed. Due to the stabilization and destabilization of LUMO and HOMO levels
respectively in CCR molecules, these are having larger red shifted absorption than NCR
molecules. This study may helpful in design and synthesis of new visible to NIR absorbing
croconine dyes which are useful in materials applications.
O
O
O
RHN
NHR
O
O
O
R
R
R=Donor groups
NCR
CCR
Fig. 1. Structure of C-N bonding (NCR) and C-C bonding (CCR) croconines.
Keywords: visible to NIR absorbing croconines, diradical character and C-N & C-C bonding croconines
Acknowledgment
ChP thank SERB- New Delhi, India for financial support under Young Scientist Start- Up Research Grant.
References
[1] C. Prabhakar, K. Yesudas, K, Bhanuprakash, V.J. Rao, R.S.S. Kumar, D.N. Rao, J. Phys. Chem. C
112 (2008) 13272.
[2] A. Tripathi, Promila, C. Prabhakar, J. Phys. Org. Chem. 2017, doi:10.1002/poc.3673
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POSTER PRESENTATIONS
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