(Ph4P)2 [Be2F6]×2CH3CN: Synthesis, IR Spectra, Crystal Structure, and Quantum Chemical Calculations.

ChemInform ◽  
2007 ◽  
Vol 38 (35) ◽  
Author(s):  
Ralf Tonner ◽  
Gernot Frenking ◽  
Bernhard Neumueller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Crystal and electronic structure of the new ternary phosphide Ho5Pd19P12

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Olha Zhak ◽  
Oksana Karychort ◽  
Volodymyr Babizhetskyy ◽  
Chong Zheng
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Structure Property Relationships ◽  
Metallic Bonding ◽  
Crystal And Electronic Structure ◽  
Insight Into

Abstract The title compound was prepared from the pure elements by sintering. The crystal structure was investigated by means of powder X-ray diffraction data. Ho5Pd19P12 exhibits the hexagonal Ho5Ni19P12-type structure with space group P 6 ‾ 2 m $P‾{6}2m$ , a = 13.1342(2), c = 3.9839(1) Å, R I = 0.060, R p = 0.080. The crystal structure can be described as a combination of two types of the structural units, [HoPd6P3] and [Ho3Pd10P6], respectively, mutually displaced by 1/2 along the crystallographic c axis. Quantum chemical calculations have been performed to analyze the electronic structure and provide deeper insight into the structure-property relationships. The results of the quantum chemical calculations indicate that the material features metallic bonding between Ho and Pd and covalent bonding between Pd and P.

scholarly journals Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations

2020 ◽  
Vol 1202 ◽  
pp. 127227 ◽  
Author(s):  
Barbara Mirosław ◽  
Ghodrat Mahmoudi ◽  
Wiesława Ferenc ◽  
Beata Cristóvão ◽  
Dariusz Osypiuk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dinuclear Copper

Intermolecular interactions in crystals of benzene and its mono- and dinitro derivatives: study from the energetic viewpoint

CrystEngComm ◽  
2019 ◽  
Vol 21 (18) ◽  
pp. 2908-2919 ◽  
Author(s):  
Irina S. Konovalova ◽  
Svitlana V. Shishkina ◽  
G. Bani-Khaled ◽  
Ekaterina N. Muzyka ◽  
Alexander N. Boyko
Keyword(s):  
Crystal Structure ◽  
Structure Formation ◽  
Quantum Chemical Calculations ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Weak Intermolecular Interactions ◽  
Crystal Structure Formation

The weak intermolecular interactions and their role in mono- and dinitrobenzene crystal structure formation have been studied using quantum-chemical calculations.

Dihydronaphthalenone Carboxylates - Spectral Characteristics and Structure

1997 ◽  
Vol 52 (5) ◽  
pp. 457-461 ◽  
Author(s):  
Sn. Bakalova ◽  
A. Georgieva ◽  
P. Nikolov ◽  
E. Stanoeva
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Methyl Esters ◽  
Spectral Characteristics ◽  
Absorption Bands ◽  
Tautomeric Forms ◽  
Luminescence Characteristics

Abstract The absorption and luminescence characteristics of a group of newly synthesized methyl esters of 2-alkyl (p-substituted-aryl) -aminomethylene-3,4-dihydro-1(2 H)-naphthalenone-4-carboxylic acids have been investigated. The studied compounds may exist in three tautomeric forms. On the basis of comparison of their electronic spectra to those of similar substances, the observed substituent effect on the position of the UV-VIS absorption bands, the IR spectra and the results of PPP-SCF-CI quantum-chemical calculations it is concluded that the keto tautomer predominates in solution.

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 Crystal Structure and Semi-Empirical Quantum Chemical Calculations Related to the Stability of N,N' - (2'- furfurylidene)bis(morpholine)

1998 ◽  
Vol 9 (1) ◽  
pp. 47-50
Author(s):  
Norberto Pelentir ◽  
Obdulio G. Miguel ◽  
Ines M.C. Brighente ◽  
Santiago F. Yunes ◽  
Ivo Vencato ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
The Stability ◽  
Semi Empirical
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