Characterization of ground and electronically excited states of o-hydroxybenzaldehyde and its non-hydrogen-bonded photorotamer in 12 K rare gas matrixes

1990 ◽  
Vol 94 (20) ◽  
pp. 7927-7935 ◽  
Author(s):  
Meredith A. Morgan ◽  
Edward. Orton ◽  
George C. Pimentel
Keyword(s):  
Excited States ◽  
Rare Gas ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Hydrogen Bonded

scholarly journals Energy Dispersive XAFS: Characterization of Electronically Excited States of Copper(I) Complexes

2013 ◽  
Vol 117 (24) ◽  
pp. 7381-7387 ◽  
Author(s):  
Moniek Tromp ◽  
Andrew J. Dent ◽  
Jon Headspith ◽  
Timothy L. Easun ◽  
Xue-Zhong Sun ◽  
...  
Keyword(s):  
Excited States ◽  
Energy Dispersive ◽  
Electronically Excited States ◽  
Electronically Excited

Characterization of electronically excited states in anionic acetonitrile clusters

2011 ◽  
Vol 13 (20) ◽  
pp. 9147 ◽  
Author(s):  
Julian Azar ◽  
Westin Kurlancheek ◽  
Martin Head-Gordon
Keyword(s):  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Hongfei Wang ◽  
Meishan Wang ◽  
Mingliang Xin ◽  
Enfu Liu ◽  
Chuanlu Yang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Excited State ◽  
Excited States ◽  
Intermolecular Hydrogen Bond ◽  
Hydrogen Bond Acceptor ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Hydrogen Bonding Dynamics ◽  
Hydrogen Bonded

AbstractThe time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations and electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated MeNC and MeOH monomers, the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer are calculated by the DFT and TDDFT methods, respectively. An intermolecular hydrogen bond N≡C…H-O is formed between MeNC and methanol molecule. According to Zhao’s rule on the excited-state hydrogen bonding dynamics, we find the intermolecular hydrogen bonds N≡C…H-O are strengthened in electronically excited states of the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer, with the excitation energy of a related excited state being lowered and electronic spectral redshifts being induced. Furthermore, the hydrogen bond strengthening in the electronically excited state plays an important role on the photophysics and photochemistry of MeNC in solutions

The dynamics of electronically excited states in the rare-gas–halogen systems

1987 ◽  
Vol 84 (0) ◽  
pp. 221-238 ◽  
Author(s):  
R. J. Donovan ◽  
P. Greenhill ◽  
M. A. MacDonald ◽  
A. J. Yencha ◽  
William S. Hartree ◽  
...  
Keyword(s):  
Excited States ◽  
Rare Gas ◽  
Electronically Excited States ◽  
Electronically Excited
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