The influence of protecting the hydroxyl group of β-oxy-α-diazo carbonyl compounds in the competition between Wolff rearrangement and [1,2]-hydrogen shift. Density functional theory study and topological analysis of the charge density

Carbonyl Compounds ◽

Density Functional ◽

Topological Analysis ◽

Hydroxyl Group ◽

Wolff Rearrangement ◽

Functional Theory ◽

Hydrogen Shift ◽

Diazo Carbonyl Compounds

Effects of hydroxyl group on H2 dissociation on graphene: A density functional theory study

Journal of Energy Chemistry ◽

10.1016/s2095-4956(13)60064-9 ◽

2013 ◽

Vol 22 (3) ◽

pp. 493-497 ◽

Cited By ~ 3

Author(s):

Ning Wang ◽

Likun Wang ◽

Qinggang Tan ◽

Yun-Xiang Pan

Keyword(s):

Density Functional ◽

Hydroxyl Group ◽

Electrocyclic [1,5] hydrogen shift in the thermal elimination kinetics of phenyl acetate andp-tolyl acetate in the gas phase: a density functional theory study

Molecular Physics ◽

10.1080/00268976.2013.842006 ◽

2013 ◽

Vol 112 (3-4) ◽

pp. 462-473 ◽

Cited By ~ 5

Author(s):

Edgar Marquez ◽

Alexis Maldonado ◽

Felix Rosas ◽

Beatriz Ramirez ◽

Tania Cordova-Sintjago ◽

...

Keyword(s):

Gas Phase ◽

Density Functional ◽

Phenyl Acetate ◽

Elimination Kinetics ◽

Functional Theory ◽

Hydrogen Shift ◽

Thermal Elimination ◽

Kinetics Of

Density Functional Theory Study of Electroreductive Hydrocoupling of α,β-Unsaturated Carbonyl Compounds

The Journal of Organic Chemistry ◽

10.1021/jo061708k ◽

2006 ◽

Vol 71 (24) ◽

pp. 9203-9207 ◽

Cited By ~ 6

Author(s):

Naoki Kise

Keyword(s):

Carbonyl Compounds ◽

Density Functional ◽

Calcium-hydroxyl group complex for potential hydrogen storage media: A density functional theory study

Physical Review B ◽

10.1103/physrevb.79.233408 ◽

2009 ◽

Vol 79 (23) ◽

Cited By ~ 6

Author(s):

Manh Cuong Nguyen ◽

Moon-Hyun Cha ◽

Keunsu Choi ◽

Yealee Lee ◽

Jisoon Ihm

Keyword(s):

Hydrogen Storage ◽

Density Functional ◽

Hydroxyl Group ◽

Functional Theory ◽

Storage Media

Electroreductive Coupling of Phthalimides with α,β-Unsaturated Carbonyl Compounds and Subsequent Acid-Catalyzed Rearrangement to 4-Aminonaphthalen-1-ols: Density Functional Theory Study of the Acid-Catalyzed Rearrangement of Ketene Silyl Acetals

The Journal of Organic Chemistry ◽

10.1021/acs.joc.1c02512 ◽

2021 ◽

Author(s):

Naoki Kise ◽

Tatsuhiro Manto ◽

Toshihiko Sakurai

Keyword(s):

Carbonyl Compounds ◽

Density Functional ◽

Functional Theory ◽

Acid Catalyzed ◽

Silyl Acetals ◽

Subsequent Acid

Topological analysis of electron density in half-Heusler ZrXBi (X = Co, Rh) compounds: A density functional theory study accompanied by Bader’s quantum theory of atoms in molecules

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.154287 ◽

2020 ◽

Vol 828 ◽

pp. 154287

Author(s):

M. Yazdani-Kachoei ◽

S. Jalali-Asadabadi

Keyword(s):

Quantum Theory ◽

Electron Density ◽

Density Functional ◽

Topological Analysis ◽

Atoms In Molecules ◽

Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional ◽

Matrix Isolation ◽

A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional ◽

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional ◽

Electronic Effect ◽

Functional Theory ◽

The Relationship

Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics