scholarly journals Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation

RSC Advances ◽  
2021 ◽  
Vol 11 (52) ◽  
pp. 32792-32798
Author(s):  
Yang He ◽  
Dong-Hui Xu ◽  
Yan-Jun Zhang ◽  
Chun Zhang ◽  
Jian-Min Guo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition ◽  
Microscopic Mechanism ◽  
High Level ◽  
Caspt2 Calculations

The microscopic mechanisms of light-induced tetrazole-quinone 1,3-dipolar cycloaddition are elucidated using high level MS-CASPT2 calculations.

Excited doublet and quartet states of SiP: a high level theoretical investigation

2003 ◽  
Vol 295 (3) ◽  
pp. 195-203 ◽  
Author(s):  
Levi G dos Santos ◽  
Fernando R Ornellas
Keyword(s):  
Theoretical Investigation ◽  
High Level

A high level theoretical investigation of the cyclic hydrogen fluoride trimer

1997 ◽  
Vol 106 (23) ◽  
pp. 9627-9633 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer III
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Fluoride ◽  
High Level

A theoretical investigation of the regio- and stereoselectivities of the 1,3-dipolar cycloaddition of C-diethoxyphosphoryl-N-methylnitrone with substituted alkenes

2010 ◽  
Vol 51 (19) ◽  
pp. 2617-2621 ◽  
Author(s):  
Abdelmalek Khorief Nacereddine ◽  
Wassila Yahia ◽  
Samir Bouacha ◽  
Abdelhafid Djerourou
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition

A Theoretical Investigation Into the 1,3-Dipolar Cycloaddition of Azidotrimethylsilane Onto Nanographene

ChemPhysChem ◽  
2012 ◽  
Vol 13 (3) ◽  
pp. 741-750 ◽  
Author(s):  
Yanli Yuan ◽  
Peiyu Chen ◽  
Xingye Ren ◽  
Hongming Wang
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition

A high level theoretical investigation of the N2O4→2 NO2 dissociation reaction: Is there a transition state?

2003 ◽  
Vol 118 (9) ◽  
pp. 4060-4065 ◽  
Author(s):  
Fernando R. Ornellas ◽  
Stella M. Resende ◽  
Francisco B. C. Machado ◽  
Orlando Roberto-Neto
Keyword(s):  
Transition State ◽  
Theoretical Investigation ◽  
Dissociation Reaction ◽  
High Level

Theoretical Investigation on the Microscopic Mechanism of Lattice Thermal Conductivity of ZnXP2 (X = Si, Ge, and Sn)

2019 ◽  
Vol 58 (7) ◽  
pp. 4320-4327 ◽  
Author(s):  
Lei Wei ◽  
Xianshun Lv ◽  
Yuguo Yang ◽  
Jianhua Xu ◽  
Huajian Yu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Theoretical Investigation ◽  
Lattice Thermal Conductivity ◽  
Microscopic Mechanism

Regio- and diastereoselectivity of the 1,3-dipolar cycloaddition of α-aryl nitrone with methacrolein. A theoretical investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (28) ◽  
pp. 22126-22134 ◽  
Author(s):  
Wafaa Benchouk ◽  
Sidi Mohamed Mekelleche
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition

The mechanism, regio- and diastereoselectivity of the 1,3-dipolar cycloaddition of N-iso-propyl,α-(4-trifluoromethyl)-phenyl nitrone with methacrolein yielding the isoxazolidine cycloadduct has been studied at the B3LYP/6-31G(d) level of theory.

1,3-Dipolar cycloaddition of N-allyl substituted polycyclic derivatives of isoindole-1,3-dione with nitrones and nitrile oxides: An experimental and theoretical investigation

Tetrahedron ◽  
2020 ◽  
Vol 76 (15) ◽  
pp. 131104 ◽  
Author(s):  
Mariia M. Efremova ◽  
Alexander P. Molchanov ◽  
Alexander S. Novikov ◽  
Galina L. Starova ◽  
Anna A. Muryleva ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition ◽  
Nitrile Oxides ◽  
Derivatives Of
Sign in / Sign up

Export Citation Format

Share Document