Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations

2015 ◽  
Vol 17 (19) ◽  
pp. 12530-12537 ◽  
Author(s):  
Federico Mazzoni ◽  
Maurizio Becucci ◽  
Jan Řezáč ◽  
Dana Nachtigallová ◽  
François Michels ◽  
...  
Keyword(s):  
High Resolution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Threshold Ionization ◽  
Two Photon

We present a concerted experimental and theoretical study of the anisole⋯Arn complexes with n = 1–3.

scholarly journals Theoretical study on the reaction mechanism of the thermal cis–trans isomerization of fluorine-substituted azobenzene derivatives

RSC Advances ◽  
2018 ◽  
Vol 8 (21) ◽  
pp. 11580-11588 ◽  
Author(s):  
Xiao-Mei Liu ◽  
Xing-Yi Jin ◽  
Zhi-Xiang Zhang ◽  
Jian Wang ◽  
Fu-Quan Bai
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Theoretical Study ◽  
Thermal Isomerization ◽  
Trans Isomerization ◽  
Azobenzene Derivatives

Quantum chemical calculations of a set of valid photoswitches of azobenzene compounds, with the aim of describing their thermal isomerization.

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.

scholarly journals Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Pavel Mader ◽  
Adam Pecina ◽  
Petr Cígler ◽  
Martin Lepšík ◽  
Václav Šícha ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Carbonic Anhydrase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Structure Modeling ◽  
Carbonic Anhydrases ◽  
Carbonic Anhydrase Inhibitors ◽  
Insight Into

Carborane-based compounds are promising lead structures for development of inhibitors of carbonic anhydrases (CAs). Here, we report structural and computational analysis applicable to structure-based design of carborane compounds with selectivity toward the cancer-specific CAIX isoenzyme. We determined the crystal structure of CAII in complex with 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane at 1.0 Å resolution and used this structure to model the 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane interactions with CAIX. A virtual glycine scan revealed the contributions of individual residues to the energy of binding of 1-methylenesulfamide-1,2-dicarba-closo-dodecaborane to CAII and CAIX, respectively.

scholarly journals High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

2019 ◽  
Vol 141 (30) ◽  
pp. 11984-11996 ◽  
Author(s):  
Veronika Hoeke ◽  
Laura Tociu ◽  
David A. Case ◽  
Lance C. Seefeldt ◽  
Simone Raugei ◽  
...  
Keyword(s):  
High Resolution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Endor Spectroscopy

High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

1997 ◽  
Vol 183 (1) ◽  
pp. 139-150 ◽  
Author(s):  
H. Bürger ◽  
P. Weinrath ◽  
S. Dressler ◽  
T. Hansen ◽  
W. Thiel
Keyword(s):  
High Resolution ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Infrared Studies
Sign in / Sign up

Export Citation Format

Share Document