Investigation of the configuration of alkyl phenyl ketone phenylhydrazones from ab initio 1H NMR chemical shiftsElectronic supplementary information (ESI) available: Full geometry optimization at the B3LYP/6-31G(d) level of approximation. See http://www.rsc.org/suppdata/ob/b3/b307528a/

2003 ◽  
Vol 1 (21) ◽  
pp. 3839 ◽  
Author(s):  
Mahmoud Trabelsi ◽  
Mansour Salem ◽  
Beno�t Champagne
Keyword(s):  
Ab Initio ◽  
1H Nmr ◽  
Geometry Optimization ◽  
Supplementary Information ◽  
Full Geometry Optimization ◽  
Phenyl Ketone

scholarly journals Formation of carnosine - an ab initio study

2021 ◽  
pp. e1010
Author(s):  
Roman Boča ◽  
Beata Vranovičová
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Equilibrium Constant ◽  
Configuration Interaction ◽  
Geometry Optimization ◽  
Molecular Properties ◽  
Rotational Analysis ◽  
Ab Initio Study ◽  
Full Geometry Optimization ◽  
Beta Alanine

Formation of carnosine from histidine and b-alanine is studied by ab initio MO-LCAO-SCF method followed by the perturbative configuration interaction (MP2) in vacuo. After the full geometry optimization at the SCF level, the molecular properties were evaluated and followed by the vibrational-rotational analysis. Consequently, the energy, entropy and free energy were evaluated for the reactants and products of the reaction histidine + beta-alanine = carnosine + H2O and finally the equilibrium constant was enumerated.

An ab initio study of the planar hydrogen maleate ion with full geometry optimization

1983 ◽  
Vol 87 (11) ◽  
pp. 1839-1841 ◽  
Author(s):  
Philip George ◽  
Charles W. Bock ◽  
Mendel Trachtman
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Ab Initio Study ◽  
Full Geometry Optimization

On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

1996 ◽  
Vol 375 (1-2) ◽  
pp. 189-191 ◽  
Author(s):  
Michael Ramek ◽  
Frank A. Momany ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Full Geometry Optimization ◽  
Correlation Level

On the importance of full geometry optimization in correlation-level ab initio molecular conformational analyses

1996 ◽  
Vol 375 (1-2) ◽  
pp. 189-191 ◽  
Author(s):  
Michael Ramek ◽  
Frank A. Momany ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Full Geometry Optimization ◽  
Correlation Level

ENDOHEDRAL FULLERENES C60 AND C82 WITH SILVER

2009 ◽  
Vol 16 (01) ◽  
pp. 161-165
Author(s):  
V. S. GURIN
Keyword(s):  
Binding Energy ◽  
Ab Initio ◽  
Silver Atom ◽  
Geometry Optimization ◽  
Electronic Charge ◽  
Ab Initio Methods ◽  
Full Geometry Optimization ◽  
Carbon Cage ◽  
Endohedral Fullerenes ◽  
Center Position

The models of endofullerenes C 60 and C 82 with silver atom or diatomic silver are calculated with ab initio methods including the full geometry optimization. Ag @ C 60 is the bound system with positive binding energy while Ag 2@ C 60 is not bound because of strong geometrical strain. In Ag @ C 60 silver atom has the off-center position for the lowest energy model, and the whole structure reduces the symmetry from I h down to C 1. The endo-structures with the C 82 cage can exist with both mono- and diatomic silver interiors. Electronic charge is transferred from the carbon cage to silver.

ChemInform Abstract: AN AB INITIO STUDY OF THE PLANAR HYDROGEN MALEATE ION WITH FULL GEOMETRY OPTIMIZATION

1983 ◽  
Vol 14 (35) ◽  
Author(s):  
P. GEORGE ◽  
C. W. BOCK ◽  
M. TRACHTMAN
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Ab Initio Study ◽  
Full Geometry Optimization

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

scholarly journals ß-Cyclodextrin Inclusion Complexes with Catechol-Containing Antioxidants Protocatechuic Aldehyde and Protocatechuic Acid—An Atomistic Perspective on Structural and Thermodynamic Stabilities

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3574
Author(s):  
Thammarat Aree
Keyword(s):  
Inclusion Complexes ◽  
Protocatechuic Acid ◽  
Inclusion Complexation ◽  
Geometry Optimization ◽  
Therapeutic Effects ◽  
Full Geometry Optimization ◽  
Oh Groups ◽  
X Ray ◽  
Protocatechuic Aldehyde ◽  
Crystal Contacts

Protocatechuic aldehyde (PCAL) and protocatechuic acid (PCAC) are catechol derivatives and have broad therapeutic effects associated with their antiradical activity. Their pharmacological and physicochemical properties have been improved via the cyclodextrin (CD) encapsulation. Because the characteristics of b-CD inclusion complexes with PCAL (1) and PCAC (2) are still equivocal, we get to the bottom of the inclusion complexation by an integrated study of single-crystal X-ray diffraction and DFT full-geometry optimization. X-ray analysis unveiled that PCAL and PCAC are nearly totally shielded in the b-CD wall. Their aromatic rings are vertically aligned in the b-CD cavity such that the functional groups on the opposite side of the ring (3,4-di(OH) and 1-CHO/1-COOH groups) are placed nearby the O6–H and O2–H/O3–H rims, respectively. The preferred inclusion modes in 1 and 2 help to establish crystal contacts of OH×××O H-bonds with the adjacent b-CD OH groups and water molecules. By contrast, the DFT-optimized structures of both complexes in the gas phase are thermodynamically stable via the four newly formed host–guest OH⋯O H-bonds. The intermolecular OH×××O H-bonds between PCAL/PCAC 3,4-di(OH) and b-CD O6–H groups, and the shielding of OH groups in the b-CD wall help to stabilize these antioxidants in the b-CD cavity, as observed in our earlier studies. Moreover, PCAL and PCAC in distinct lattice environments are compared for insights into their structural flexibility.

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