✦ LIBER ✦

Electron and Geometry Structure of Hydrogen-Bonded Complexes of Guanine with One Molecule Methanol. A DFT Level Study

✍ Scribed by Vassil B. Delchev; Hans Mikosch

Publisher: Springer Vienna
Year: 2004
Tongue: English
Weight: 395 KB
Volume: 135
Category: Article
ISSN: 0026-9247
DOI: 10.1007/s00706-004-0221-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Hydrogen Bonded Complexes of Acetylaceto

Hydrogen Bonded Complexes of Acetylacetone and Methanol: HF and DFT level Study

✍ Vassil B. Delchev 📂 Article 📅 2004 🏛 Springer Vienna 🌐 English ⚖ 354 KB

H-bonded complexes between acetylacetone

H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study

✍ Vassil B Delchev; Hans Mikosch 📂 Article 📅 2005 🏛 Springer-Verlag 🌐 English ⚖ 302 KB

DFT/TDDFT study on the excited-state hyd

DFT/TDDFT study on the excited-state hydrogen bonding dynamics of hydrogen-bonded complex formed by methyl cyanide and methanol

✍ Hongfei Wang; Meishan Wang; Enfu Liu; Mingliang Xin; Chuanlu Yang 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 350 KB

The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogen-bonding dynamics of methyl cyanide (MeCN) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations, electronic transition energies and correspo

A TD-DFT study on the hydrogen bonding o

A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening

✍ Yu-Fang Liu; Da-Peng Yang; De-Heng Shi; Jin-Feng Sun 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 862 KB

## Abstract Time‐dependent density functional theory (TD‐DFT) method was used to study the excited‐state hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub

Effect of the intramolecular hydrogen bo

Effect of the intramolecular hydrogen bond on the electronic structure of organic molecules with a planar quasicycle

✍ A. N. Pankratov; A. V. Shalabay 📂 Article 📅 2007 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 115 KB

Time-dependent density functional theory

Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

✍ Yufang Liu; Junxia Ding; Ruiqiong Liu; Deheng Shi; Jinfeng Sun 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 2 views

## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo