scholarly journals STRUCTURE AND NON-COVALENT INTERACTIONS OF THE BENZOFURAN-FORMALDEHYDE COMPLEX EXPLORED BY MICROWAVE SPECTROSCOPY AND QUANTUM-CHEMICAL CALCULATIONS

2021 ◽  
Author(s):  
Gang Feng ◽  
Vincenzo Barone ◽  
Cristina Puzzarini ◽  
Jens-Uwe Grabow ◽  
Kevin Lengsfeld ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions with inverted carbon: a carbo-hydrogen bond or a new type of hydrogen bond?

2020 ◽  
Vol 22 (16) ◽  
pp. 8988-8997 ◽  
Author(s):  
Juhi Dutta ◽  
Dipak Kumar Sahoo ◽  
Subhrakant Jena ◽  
Kiran Devi Tulsiyan ◽  
Himansu S. Biswal
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Quantum Chemical Calculations ◽  
Structure Analysis ◽  
Quantum Chemical ◽  
Crystal Structure Analysis ◽  
Covalent Interaction ◽  
New Type ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Crystal structure analysis and quantum chemical calculations enabled us to discover a new non-covalent interaction, coined as carbo-hydrogen bond (CH-bond).

scholarly journals Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt

2018 ◽  
Vol 42 (13) ◽  
pp. 10481-10483 ◽  
Author(s):  
Josef Holub ◽  
Zdeňka Růžičková ◽  
Pavel Hobza ◽  
Jindřich Fanfrlík ◽  
Drahomír Hnyk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Non Covalent Interactions ◽  
Covalent Interactions

We have synthesized and crystalized 3-Cl-10-I-nido-7,8,9,11-P2C2B7H7. Quantum chemical calculations have demonstrated that the obtained crystal structure is stabilized by hydrogen, dihydrogen and pnictogen bonds.

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

scholarly journals Structural and Conformational Properties of 1,2-Difluoropropane as Studied by Microwave Spectroscopy and Quantum Chemical Calculations.

1998 ◽  
Vol 52 ◽  
pp. 296-304 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
A. Kjekshus ◽  
Lev V. Vilkov ◽  
Reijo Sillanpää ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Conformational Properties
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