Conformational Preferences of trans-1,2- and cis-1,3-Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spectroscopy and Density Functional Theory Quantum Mechanical Calculations

2012 ◽  
Vol 134 (36) ◽  
pp. 14772-14780 ◽  
Author(s):  
Alejandro J. Garza ◽  
Mrinmoy Nag ◽  
William R. Carroll ◽  
William A. Goddard ◽  
John D. Roberts
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Dimethyl Sulfoxide ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Ionization State ◽  
Functional Theory ◽  
Conformational Preferences

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.

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.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (6) ◽  
pp. 685-691 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Hans-Jörg Schanz
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Analogous Reaction ◽  
Sandwich Complex ◽  
Dft Methods ◽  
Functional Theory ◽  
Nmr Data

Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1−) 3, and further deprotonation, using BuLi/KOtBu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2−) 4. The reaction of 3 with FeCl2 affords the commo-ferracarborane [Fe(Et6-2,4- C2B4H)2] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et6-2,4- C2B4)2]2− 6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by 11B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ11B, δ13C, δ57Fe, and coupling constants 1J(13C,1H), 1J(11B,1H), 1J(57Fe,1H), 1J(57Fe,11B)] were calculated at the same level of theory.

Sign in / Sign up

Export Citation Format

Share Document