scholarly journals Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole “on-water” and in solution from QM/MM MC simulations

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4932-4941 ◽  
Author(s):  
Lian Yang ◽  
Jianming Zhao ◽  
Xin Yang ◽  
Ming Chen ◽  
Ying Xue
Keyword(s):  
Hydrogen Bonding ◽  
Henry Reaction ◽  
Title Reaction ◽  
Rate Enhancement

QM/MM MC simulations indicate that the special hydrogen bonding effects are the main source of the rate enhancement of the title reaction on water.

Influence of water content on the [2σ+2σ+2π] cycloaddition of dimethyl azodicarboxylate with quadricyclane in mixed methanol–water solvents from QM/MM Monte Carlo simulations

2021 ◽  
Vol 23 (36) ◽  
pp. 20524-20532
Author(s):  
Lian Yang ◽  
Xudong Liu ◽  
Yan Zhang ◽  
Yongsheng Yang ◽  
Ying Xue
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Water Content ◽  
Title Reaction ◽  
Rate Enhancement ◽  
Influence Of Water

QM/MM MC simulations indicate that special hydrogen bonding effects are the main origin for the rate enhancement of the title reaction in mixed CH3OH–H2O solvents.

Tailoring the dissolution rate enhancement of aminoglutethimide by functionalization of MCM-41 silica: a hydrogen bonding propensity approach

RSC Advances ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2592-2601 ◽  
Author(s):  
Raul-Augustin Mitran ◽  
Silviu Nastase ◽  
Cristian Matei ◽  
Daniela Berger
Keyword(s):  
Hydrogen Bonding ◽  
Mesoporous Silica ◽  
Dissolution Rate ◽  
Rate Enhancement ◽  
Dissolution Rate Enhancement ◽  
Chlorine Ions ◽  
Mcm 41

Chlorine ions can mediate the adsorption and enhance the dissolution release of aminoglutethimide from pristine and functionalized MCM-41 mesoporous silica.

Water-Assisted Organocatalysis: An Enantioselective Green Protocol for the Henry Reaction

2013 ◽  
Vol 66 (6) ◽  
pp. 661 ◽  
Author(s):  
Prashant B. Thorat ◽  
Santosh V. Goswami ◽  
Wamanrao N. Jadhav ◽  
Sudhakar R. Bhusare
Keyword(s):  
Hydrogen Bonding ◽  
Room Temperature ◽  
Enantioselective Synthesis ◽  
Henry Reaction ◽  
Reaction Conditions ◽  
Green Protocol ◽  
Excellent Yield ◽  
Water As Solvent ◽  
Nitroaldol Reaction ◽  
Work Up

We report an enantioselective Henry (nitroaldol) reaction catalysed by an organocatalyst using water as solvent. The enantioselective synthesis of β-nitroalcohols was achieved by using a neutral chiral organocatalyst, through strong hydrogen bonding, which results in the formation of corresponding products in excellent yield and enantioselectivity at room temperature. Other attractive features of the method are the eco-friendly, non-hazardous, and mild reaction conditions, inexpensive catalyst, and simple work up conditions.

Computational insight into the cooperative role of non-covalent interactions in the aza-Henry reaction catalyzed by quinine derivatives: mechanism and enantioselectivity

2016 ◽  
Vol 14 (40) ◽  
pp. 9588-9597 ◽  
Author(s):  
Yunsheng Xue ◽  
Yuhui Wang ◽  
Zhongyan Cao ◽  
Jian Zhou ◽  
Zhao-Xu Chen
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Ion Pair ◽  
Henry Reaction ◽  
Brönsted Acid ◽  
Non Covalent Interactions ◽  
Dual Activation ◽  
Covalent Interactions ◽  
Insight Into

DFT calculations reveal the viability of the two possible ion pair-hydrogen bonding and Brønsted acid-hydrogen bonding dual activation modes.

Mirroring Enzymes: The Role of Hydrogen Bonding in an Asymmetric Organocatalyzed Aza-Henry Reaction—a DFT Study

ACS Catalysis ◽  
2014 ◽  
Vol 5 (1) ◽  
pp. 343-349 ◽  
Author(s):  
Lee Belding ◽  
Seyedeh Maryamdokht Taimoory ◽  
Travis Dudding
Keyword(s):  
Hydrogen Bonding ◽  
Dft Study ◽  
Henry Reaction

Hydrogen bonding in liquid methanol at ambient conditions and at high pressure

2000 ◽  
Vol 98 (3) ◽  
pp. 125-134 ◽  
Author(s):  
T. Weitkamp, J. Neuefeind, H. E. Fisch
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Ambient Conditions
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