✦ LIBER ✦

Ab initio and density functional studies on bonding nature of the NN bonds in 1,2,5-trinitroimidazole and 1,2,4,5-tetranitroimidazole

✍ Scribed by Soo Gyeong Cho; Bang Sam Park

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 261 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:2<145::aid-qua7>3.0.co;2-0

No coin nor oath required. For personal study only.

✦ Synopsis

The bonding nature of the N-N bonds in 1,2,5-trinitroimidazole I and Ž . 1,2,4,5-tetranitroimidazole II was examined with various levels of ab initio and density Ž . Ž . functional DF theories. The second-order Møller᎐Plesset perturbation method MP2 with the 6-31G** basis set has predicted significantly long N-N bond lengths in I and

📜 SIMILAR VOLUMES

Ab initio and DFT Study on 2H-Isoxazol-5

Ab initio and DFT Study on 2H-Isoxazol-5-one: Consequences of Strong Intermolecular Hydrogen-Bond Formation in Supramolecular Structures

✍ Giuseppe Bruno; Giovanni Grassi; Francesco Nicolò; Roberto Romeo 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 German ⚖ 147 KB 👁 1 views

Side-On versus End-On Bonding of O2 to t

Side-On versus End-On Bonding of O2 to the FSO3 Radical: Matrix Isolation and Ab Initio Study of FSO5

✍ Helmut Beckers; Placido Garcia; Helge Willner; Gustavo A. Argüello; Carlos J. Co 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 126 KB

Activity of Coordinated 1,4-Diaza-1,3-di

Activity of Coordinated 1,4-Diaza-1,3-dienes (dad) in CC Bond Forming Reactions: 1,5-Dihydropyrrol-2-ones from (dad)Fe(CO)3 and Dimethyl Acetylenedicarboxylate

✍ Prof. Dr. Hans-Werner Frühauf; Frank Seils; Maria J. Romao; Dr. Richard J. Godda 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 233 KB

Studies on Azole-to-Azole Interconversio

Studies on Azole-to-Azole Interconversion − An Interesting Case of Absence of a “Primary Steric Effect” in the Ring-Degenerate Equilibration between ortho-Substituted 3-Aroylamino-5-methyl-1,2,4-oxadiazoles and 3-Acetylamino-5-aryl-1,2,4-oxadiazoles in Methanol

✍ Silvestre Buscemi; Vincenzo Frenna; Andrea Pace; Nicolò Vivona; Barbara Cosimell 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 264 KB 👁 2 views

Ab initio molecular orbital study on the

Ab initio molecular orbital study on the structures and energetics of CH3OH3.0.CO;2-0/asset/equation/tex2gif-ueqn-1.gif?v=1&t=h5nke4b3&s=2aac35beee6746b35cfd5aaa2639653043d2521b" class="inlineGraphic">(H2O)n and CH3SH3.0.CO;2-0/asset/equation/tex2gif-ueqn-2.gif?v=1&t=h5nke4b3&s=000f29ff40e8c21ba8b3ae78c77019fe818aa54d" class="inlineGraphic">(H2O)n in the gas phase

✍ Masao Masamura 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

An ab initio study of the structures and

An ab initio study of the structures and properties of the XH3.0.CO;2-6/asset/equation/tex2gif-stack-1.gif?v=1&t=h5o1u01t&s=f0564d329b3a20ba93f50bb114b0b5f43bd4e66a" class="inlineGraphic"> and XH3.0.CO;2-6/asset/equation/tex2gif-stack-2.gif?v=1&t=h5o1u01t&s=3028c085e80f7af45e0c371525a02839db9e470b" class="inlineGraphic"> (X=C, Si, Ge) dications

✍ Peter Babinec; Jerzy Leszczynski 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB 👁 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ž . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ž . energies of the XH and XH X s C, Si, Ge