BNg3F3: the first three noble gas atoms inserted into mono-centric neutral compounds – a theoretical study

2016 ◽  
Vol 18 (26) ◽  
pp. 17534-17545 ◽  
Author(s):  
Wei Chen ◽  
Guang-Hui Chen ◽  
Di Wu ◽  
Qiang Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Noble Gas ◽  
Neutral Compounds

Following the study of HXeOXeH and HXeCCXeH, in which two Xe atoms were inserted into H2O and C2H2 theoretically and experimentally, the structures and stability of BNg3F3 (Ng = Ar, Kr and Xe), in which three Ng atoms are inserted into BF3, have been explored theoretically using DFT and ab initio calculations.

THEORETICAL STUDY OF PHOTO-PHYSICAL PROCESSES IN 2-ARYL SUBSTITUTED INDOLES

2012 ◽  
Vol 11 (06) ◽  
pp. 1311-1322
Author(s):  
ZILONG ZHENG ◽  
YI ZHAO ◽  
SHINKOH NANBU
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Photochemical Reaction ◽  
Theoretical Study ◽  
Intramolecular Charge Transfer ◽  
Ab Initio Method ◽  
Physical Processes ◽  
Strong Fluorescence ◽  
Neutral Compounds ◽  
Linear Reaction

Ab initio method is used to figure out the structures and photo-physical processes of 2-aryl substituted indoles, 2-phenylindole (2PI), 2-naphthylindole (2NI), and 2-anthracenylindole (2AI), synthesized experimentally with strong fluorescence. The results show that the photoabsorption and fluorescence measured experimentally correspond to the monovalent anions deprotonated in the indole NH end, other than the neutral compounds. During the photochemical reaction, the angles between the planes of the indole and 2-aryl substituted moieties keep unchanged, but the photo-induced intramolecular charge transfer can immediately occur in the anions. Furthermore, the photo-physical processes after photoexcitation are analyzed by using a linear reaction coordinate.

A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X = F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (88) ◽  
pp. 47540-47548 ◽  
Author(s):  
Hossein Tavakol ◽  
Fahimeh Hassani ◽  
Akram Mollaei-Renani
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Noble Gas ◽  
Coupled Cluster ◽  
Bonding Properties ◽  
Gas Molecules

DFT and Ab initio calculations were employed to disclose the conceivable existence of new noble gas molecules, XKrOH.

DFT and ab initio theoretical study for the CF3S+CO reaction

2011 ◽  
Vol 132 (1) ◽  
pp. 15-18 ◽  
Author(s):  
Yaru Pan ◽  
Yizhen Tang ◽  
Rongshun Wang
Keyword(s):  
Ab Initio ◽  
Theoretical Study

An ab initio study of some noble gas monohalides

2001 ◽  
Vol 114 (5) ◽  
pp. 2219-2227 ◽  
Author(s):  
Gerald J. Hoffman ◽  
Mitchell Colletto
Keyword(s):  
Ab Initio ◽  
Noble Gas ◽  
Ab Initio Study
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