NDLI: Time-Dependent Density Functional Theory Study on Electronic Excited-State Hydrogen Bonding of Benzonitrile in Methanol Solution

Content Provider	Springer Nature Link
Author	Yang, Dapeng Qi, Ruiquan
Copyright Year	2014
Abstract	In this work, the time dependent density functional theory (TDDFT) method was used to investigate the hydrogen bonding dynamics of benzonitrile (PhCN) as hydrogen acceptor in hydrogen donating solvent methanol (MeOH). The ground-state geometry optimizations and the electronic transition energies of the isolated PhCN and MeOH monomers and the two hydrogen-bonded PhCN–MeOH dimers are calculated by the DFT and TDDFT method respectively. According to the results, the hydrogen bond takes the responsibility of the geometric structure change and electronic transfer of the molecules involved. As well, the intermolecular hydrogen-bond C≡N···H–O is strengthened in electronically excited states of the hydrogen-bonded PhCN–MeOH$^{a}$ (planar structure) and PhCN–MeOH$^{b}$ (perpendicular structure) as a result of the lower excitation energy and the electronic spectral redshifts. Despite the different structure, the effects of hydrogen bond on PhCN–MeOH$^{a}$ and PhCN–MeOH$^{b}$ are considered the same, which serves as a proof that geometric structure has little contribution to the structural and energy change in hydrogen-bonded complexes. However, in high-lying singlet states, the structure can cause the divergence of electronic transition rate between the two hydrogen-bonded complexes, even if within the same transition path. What’s more, the extent of hydrogen bond effect on PhCN and MeOH is different between the low-lying excited states and the high-lying excited states.
Starting Page	1019
Ending Page	1028
Page Count	10
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	25
Issue Number	4
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2014-03-20
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Hydrogen bond Benzonitrile (PhCN) Time-dependent density functional theory (TDDFT) Excitation energy difference (EED) Catalysis Inorganic Chemistry Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

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