Structure and non-covalent interactions of 1,3-difluoropropane and its complex with water explored by rotational spectroscopy and quantum chemical calculations

2019 ◽  
Vol 150 (6) ◽  
pp. 064305 ◽  
Author(s):  
Tao Lu ◽  
Jiaqi Zhang ◽  
Junhua Chen ◽  
Qian Gou ◽  
Zhining Xia ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational 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...

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

2020 ◽  
Vol 124 (19) ◽  
pp. 3825-3835 ◽  
Author(s):  
Atef Jabri ◽  
Frank E. Marshall ◽  
William Raymond Neal Tonks ◽  
Reid E. Brenner ◽  
David J. Gillcrist ◽  
...  
Keyword(s):  
Internal Rotation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

scholarly journals Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study

2019 ◽  
Vol 21 (7) ◽  
pp. 3695-3700 ◽  
Author(s):  
Laura B. Favero ◽  
Assimo Maris ◽  
Sonia Melandri ◽  
Paolo Ottaviani ◽  
Walther Caminati
Keyword(s):  
Spectral Analysis ◽  
Gas Phase ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Two C–H⋯Cl–C and one C–H⋯F–C bonds stabilize (by 5.9 kJ mol−1) the dimer of chlorofluoromethane observed by rotational spectroscopy in the gas phase. The spectral analysis is complicated by the quadrupolar effects of the two nonequivalent Cl nuclei.

Ab initio conformational analysis of 1,2,3,4-tetrahydroquinoline and the high-resolution rotational spectrum of its lowest energy conformer

2018 ◽  
Vol 20 (21) ◽  
pp. 14664-14670 ◽  
Author(s):  
Kateřina Luková ◽  
Radim Nesvadba ◽  
Tereza Uhlíková ◽  
Daniel A. Obenchain ◽  
Dennis Wachsmuth ◽  
...  
Keyword(s):  
High Resolution ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Molecular Physics ◽  
Insight Into

The tight combination of rotational spectroscopy and quantum-chemical calculations provides an insight into the molecular physics of the lowest energy conformer of 1,2,3,4-tetrahydroquinoline.

Sign in / Sign up

Export Citation Format

Share Document