scholarly journals Non-covalent interactions of uranyl complexes: a theoretical study

2018 ◽  
Vol 20 (22) ◽  
pp. 15380-15388 ◽  
Author(s):  
James A. Platts ◽  
Robert J. Baker
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Halogen Bonding ◽  
Uranyl Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ab initio and DFT data quantify the ability of model uranyl complexes to engage in hydrogen- and halogen-bonding, quantifying the weakness of U–Oyl as an acceptor but the strength of equatorial OH2 as a donor.

scholarly journals Probing the Effect of Halogen Substituents (Br, Cl, and F) on the Non-covalent Interactions in 1-(Adamantan-1-yl)-3-arylthiourea Derivatives: A Theoretical Study

ACS Omega ◽  
2021 ◽  
Vol 6 (7) ◽  
pp. 4816-4830
Author(s):  
Lamya H. Al-Wahaibi ◽  
Divya Sri Grandhi ◽  
Samar S. Tawfik ◽  
Nora H. Al-Shaalan ◽  
Mohammed A. Elmorsy ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A Biological Take on Halogen Bonding and Other Non‐Classical Non‐Covalent Interactions

2021 ◽  
Author(s):  
Ryan S. Czarny ◽  
Alexander N. Ho ◽  
P. Shing Ho
Keyword(s):  
Halogen Bonding ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Halide ion-driven self-assembly of Zn(ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study

2016 ◽  
Vol 40 (12) ◽  
pp. 10116-10126 ◽  
Author(s):  
Ghodrat Mahmoudi ◽  
Farhad Akbari Afkhami ◽  
Himanshu Sekhar Jena ◽  
Parisa Nematollahi ◽  
Mehdi D. Esrafili ◽  
...  
Keyword(s):  
Self Assembly ◽  
Building Block ◽  
Theoretical Study ◽  
Counter Ion ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Self-assembly of Zn(ii) compounds is influenced by a counter ion and non-covalent interactions.

Non-covalent interactions and their impact on the complexation thermodynamics of noble gases with methanol

2020 ◽  
Vol 22 (30) ◽  
pp. 17171-17180 ◽  
Author(s):  
Lúcio Renan Vieira ◽  
Sandro Francisco de Brito ◽  
Mateus Rodrigues Barbosa ◽  
Thiago Oliveira Lopes ◽  
Daniel Francisco Scalabrini Machado ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Noble Gases ◽  
Van Der Waals ◽  
Reliable Information ◽  
Van Der Waals Complexes ◽  
Non Covalent Interactions ◽  
Energy Surfaces ◽  
Covalent Interactions

Accurate ab initio calculations provide the reliable information needed to study the potential energy surfaces that control the non-covalent interactions (NCIs) responsible for the formation of weak van der Waals complexes.

scholarly journals A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38445-38454 ◽  
Author(s):  
Andrea Gionda ◽  
Giovanni Macetti ◽  
Laura Loconte ◽  
Silvia Rizzato ◽  
Ahmed M. Orlando ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Crystal Packing ◽  
Variable Temperature ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Complex Organic Molecule ◽  
Non Covalent Interactions ◽  
Complex Organic ◽  
Covalent Interactions

A small conformational change in the asymmetric unit has a significant effect on how non-covalent interactions determine (i) the crystal packing and (ii) the effect of T on the relative balance of electrostatics and dispersion–repulsions.

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

Experimental and theoretical study on the molecular structure, covalent and non-covalent interactions of 2,4-dinitrodiphenylamine: X-ray diffraction and QTAIM approach

2017 ◽  
Vol 1141 ◽  
pp. 53-63 ◽  
Author(s):  
Javier Hernández-Paredes ◽  
Roberto C. Carrillo-Torres ◽  
Ofelia Hernández-Negrete ◽  
Rogerio R. Sotelo-Mundo ◽  
Daniel Glossman-Mitnik ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Theoretical Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex

2017 ◽  
Vol 19 (6) ◽  
pp. 4440-4446 ◽  
Author(s):  
Elijah G. Schnitzler ◽  
Nathan A. Seifert ◽  
Supriya Ghosh ◽  
Javix Thomas ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Pyruvic Acid ◽  
Acid Water ◽  
Keto Acid ◽  
Ab Initio Study ◽  
Water Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-covalent interactions analysis of hydrogen bonding in the pyruvic acid water complex.

scholarly journals An ab initio investigation of alkali–metal non-covalent bonds B⋯LiR and B⋯NaR (R = F, H or CH3) formed with simple Lewis bases B: the relative inductive effects of F, H and CH3

2020 ◽  
Vol 22 (28) ◽  
pp. 16421-16430 ◽  
Author(s):  
Ibon Alkorta ◽  
J. Grant Hill ◽  
Anthony C. Legon
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Covalent Bonds ◽  
Lewis Bases ◽  
Inductive Effects ◽  
Non Covalent Interactions ◽  
Metal Bonds ◽  
Covalent Interactions

Alkali–metal bonds formed by LiR and NaR (R = F, H, CH3) with each of the Lewis bases OC, HCN, H2O, H3N, H2S and H3P are investigated ab initio at the CCSD(T)/AVTZ and CCSD(T)/awCVTZ levels to characterise these non-covalent interactions.

Sign in / Sign up

Export Citation Format

Share Document