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论文类型：期刊论文

发表时间：2011-08-01

发表刊物：JOURNAL OF MOLECULAR MODELING

收录刊物：Scopus、SCIE、PubMed

卷号：17

期号：8

页面范围：1891-1897

ISSN号：1610-2940

关键字：Density functional theory; Dihydrogen bond; Electronically excited state; Locally excited state; Time-dependent density functional theory

摘要：Density functional theory (DFT) was carried out to identify the existence of intermolecular dihydrogen bonds of the 2-pyridone (2PY)-diethylmethylsilane (DEMS) and 2PY-triethylgermanium (TEGH) clusters in the ground state. The H center dot center dot center dot H distances of both clusters are shorter than the sum of their van der Waals radii. Thus, intermolecular dihydrogen bonds N-HaEuro cent aEuro cent aEuro cent H-Si and N-HaEuro cent aEuro cent aEuro cent H-Ge exist in the 2PY-DEMS and 2PY-TEGH clusters, respectively. Based on the ground-state conformations, intermolecular dihydrogen bonds N-HaEuro cent aEuro cent aEuro cent H-Si and N-HaEuro cent aEuro cent aEuro cent H-Ge in the electronically excited state of the 2PY-DEMS and 2PY-TEGH clusters were also investigated using time-dependent density functional theory (TDDFT). Electronic transition of the 2PY-DEMS cluster resembles that of the 2PY-TEGH cluster. Their S(1) state is a locally excited (LE) state centered on 2PY moiety. The HaEuro cent aEuro cent aEuro cent H distances of the 2PY-DEMS and 2PY-TEGH clusters both stretch in the S(1) state compared to those in the ground state. Upon electronic excitation, intermolecular dihydrogen bonding N-HaEuro cent aEuro cent aEuro cent H-Si and N-HaEuro cent aEuro cent aEuro cent H-Ge can weaken with decreasing dihydrogen bonding energies.