Zirconocene Ketimides: Synthesis, Structural Characterization, Ethylene Polymerization Activity, and ab Initio Computational Studies

2000 ◽  
Vol 19 (21) ◽  
pp. 4369-4375 ◽  
Author(s):  
David R. Armstrong ◽  
Kenneth W. Henderson ◽  
Ian Little ◽  
Charles Jenny ◽  
Alan R. Kennedy ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Characterization ◽  
Ethylene Polymerization ◽  
Computational Studies

scholarly journals Photoelectron Spectroscopic and ab Initio Computational Studies of the Anion, HThO–

2021 ◽  
Author(s):  
Mary Marshall ◽  
Zhaoguo Zhu ◽  
Junzi Liu ◽  
Lan Cheng ◽  
Kit H. Bowen
Keyword(s):  
Ab Initio ◽  
Computational Studies

Thermal, Spectroscopic, and Ab Initio Structural Characterization of Carprofen Polymorphs

2011 ◽  
Vol 100 (6) ◽  
pp. 2321-2332 ◽  
Author(s):  
Giovanna Bruni ◽  
Fabia Gozzo ◽  
Doretta Capsoni ◽  
Marcella Bini ◽  
Piero Macchi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Characterization

Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

1995 ◽  
Vol 117 (50) ◽  
pp. 12489-12497 ◽  
Author(s):  
Timothy L. Stemmler ◽  
Terence M. Barnhart ◽  
James E. Penner-Hahn ◽  
Charles E. Tucker ◽  
Paul Knochel ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Exafs Spectroscopy ◽  
Organocuprate Reagents

Anomalous stabilizing and destabilizing effects in some cyclic π-electron systems

1993 ◽  
Vol 71 (8) ◽  
pp. 1123-1127 ◽  
Author(s):  
Peter Politzer ◽  
M. Edward Grice ◽  
Jane S. Murray ◽  
Jorge M. Seminario
Keyword(s):  
Ab Initio ◽  
Lone Pair ◽  
Electrostatic Potentials ◽  
Electron Delocalization ◽  
Isodesmic Reaction ◽  
Computational Studies ◽  
Electron Systems ◽  
Molecular Electrostatic Potentials ◽  
Lone Pairs

Ab initio computational studies have been carried out for three molecules that are commonly classed as antiaromatic: cyclobutadiene (1), 1,3-diazacyclobutadiene (7), and 1,4-dihydropyrazine (6). Their dinitro and diamino derivatives were also investigated. Stabilizing or destabilizing energetic effects were quantified by means of the isodesmic reaction procedure at the MP2/6-31G*//HF/3-21G level, and calculated molecular electrostatic potentials (HF/STO-5G//HF/3-21G) were used as a probe of electron delocalization. Our results do not show extensive delocalization in the π systems of any one of the three parent molecules. The destabilization found for 1 and 7 is attributed primarily to strain and to repulsion between the localized π electrons in the C=C and C=N bonds, respectively. However, 6 is significantly stabilized, presumably due to limited delocalization of the nitrogen lone pairs. NH2 groups are highly stabilizing, apparently because of lone pair delocalization. NO2 is neither uniformly stabilizing nor destabilizing.

ChemInform Abstract: Synthesis, Structural Characterization, and ab Initio Study of Cu5+δIn2+xSb2-x: A New B8-Related Structure Type.

ChemInform ◽  
2013 ◽  
Vol 44 (1) ◽  
pp. no-no
Author(s):  
Carola J. Mueller ◽  
Sven Lidin ◽  
Susana Ramos de Debiaggi ◽  
Crispulo E. Deluque Toro ◽  
Armando Fernandez Guillermet
Keyword(s):  
Ab Initio ◽  
Structural Characterization ◽  
Structure Type ◽  
Related Structure ◽  
Ab Initio Study

Heteroleptic NiII complexes: Synthesis, structural characterization, computational studies and amoebicidal activity evaluation

2020 ◽  
Vol 206 ◽  
pp. 111043
Author(s):  
Luis Felipe Hernández-Ayala ◽  
Yanis Toledano-Magaña ◽  
Luis Ortiz-Frade ◽  
Marcos Flores-Alamo ◽  
Rodrigo Galindo-Murillo ◽  
...  
Keyword(s):  
Structural Characterization ◽  
Computational Studies ◽  
Activity Evaluation ◽  
Amoebicidal Activity
Sign in / Sign up

Export Citation Format

Share Document