Quantum mechanical calculations of the interactions between diazacrowns and the sodium cation: an insight into Na+ complexation in diazacrown-based synthetic ion channels

RSC Advances ◽  
2015 ◽  
Vol 5 (68) ◽  
pp. 55033-55047 ◽  
Author(s):  
A. A. Skelton ◽  
N. Agrawal ◽  
J. R. Fried
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Sodium Cation ◽  
Quantum Mechanical ◽  
Conformational Behavior ◽  
Quantum Mechanical Calculations ◽  
Functional Theory ◽  
Synthetic Ion Channels ◽  
Moller Plesset ◽  
Insight Into

Quantum mechanical calculations were performed to study the conformational behavior and complexation between a sodium cation and a diazacrown (diaza-18-crown-6) using density functional theory (DFT), Møller–Plesset (MP2) and molecular mechanics methods.

Multiple Bonds in Novel Uranium-Transition Metal Complexes

2019 ◽  
Author(s):  
Prachi Sharma ◽  
Dale Pahls ◽  
Bianca Ramirez ◽  
Connie C. Lu ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Transition Metal ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Multiple Bonds ◽  
Functional Theory ◽  
Heterobimetallic Complexes

We used density functional theory and multireference wave-function based methods to predict new heterobimetallic complexes featuring a uranium and a first-row transition metal. The quantum mechanical calculations predict a five-fold bonding between uranium and manganese metals.

Revised prediction of B1 to B2 phase transition pressures in YbN, YbP and YbAs

2005 ◽  
Vol 220 (8) ◽  
Author(s):  
Björn Winkler ◽  
Victor Milman
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Density Functional ◽  
Structural Phase ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Model Calculations ◽  
B2 Phase

AbstractQuantum mechanical calculations based on density functional theory and a generalized gradient approx imation have been used to study the pressure-induced B1 to B2 structural phase transition in YbN, YbP and YbAs. The phase transitions are predicted to occur at 137 GPa in YbN, at 25 GPa in YbP, and at 20 GPa in YbAs. These values are significantly lower than those predicted by empirical poten tial model calculations. Bulk moduli are predicted to be 136, 70 and 63 GPa for YbN, YbP and YbAs, respectively.

Multiple Bonds in Novel Uranium-Transition Metal Complexes

2019 ◽  
Author(s):  
Prachi Sharma ◽  
Dale Pahls ◽  
Bianca Ramirez ◽  
Connie C. Lu ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Transition Metal ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Multiple Bonds ◽  
Functional Theory ◽  
Heterobimetallic Complexes

We used density functional theory and multireference wave-function based methods to predict new heterobimetallic complexes featuring a uranium and a first-row transition metal. The quantum mechanical calculations predict a five-fold bonding between uranium and manganese metals.

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