Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
Citations
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Synthesis and Structure of Self-Assembled Pd2Au23(PPh3)10Br7 Nanocluster: Exploiting Factors That Promote Assembly of Icosahedral Nano-Building-Blocks
TL;DR: In this paper, a single-crystal X-ray diffraction analysis revealed that the two Pd1Au12 icosahedrons were linked by five halogen linkages, and the assembled structure was determined to be Pd2Au23(PPh3)10Br7.
Journal ArticleDOI
Automated iterative Csp3–C bond formation
Daniel J. Blair,Sriyankari Chitti,Melanie Trobe,David M Kostyra,Hannah M S Haley,Richard L. Hansen,Steven G. Ballmer,Toby J. Woods,Wesley Wang,Vikram Mubayi,Michael Schmidt,Robert W. Pipal,Greg F. Morehouse,Andrea M E Palazzolo Ray,Danielle L. Gray,Adrian Liam Gill,Martin D. Burke +16 more
TL;DR: In this paper , hyperconjugative and steric tuning were used to provide a new class of tetramethyl N-methyliminodiacetic acid (TIDA) boronates that are stable to these conditions.
Journal ArticleDOI
New spiro-oxindole constructed with pyrrolidine/thioxothiazolidin-4-one derivatives: Regioselective synthesis, X-ray crystal structures, Hirshfeld surface analysis, DFT, docking and antimicrobial studies
Assem Barakat,Assem Barakat,Saied M. Soliman,Saied M. Soliman,Abdullah Mohammed Al-Majid,M. Ali,Mohammad Shahidul Islam,Yaseen A.M.M. Elshaier,Hazem A. Ghabbour,Hazem A. Ghabbour +9 more
TL;DR: In this paper, polycyclic heterocycles containing spirooxindole, pyrrolidine, and thioxothiazolidin-4-one rings have been synthesized via the regioselective 1,3-dipolar cycloaddition of azomethine ylide.
Journal ArticleDOI
Methylation of Zebularine: A Quantum Mechanical Study Incorporating Interactive 3D pdf Graphs
TL;DR: The optimized structures of zeb and d5 and the valence orbitals primarily responsible for the methylation in d5 are presented using state-of-the-art interactive (on a computer or online) three-dimensional (3D) graphics in a portable document format file, 3D-PDF.
Journal ArticleDOI
A comprehensive theoretical investigation about the bio-functionalization capability of single walled CNT, BNNT and SiCNT using DNA/RNA nucleobases
TL;DR: In this paper, Density functional theory (DFT) based calculations have been used to analyze the interactions between five nucleobases and three nanotubes, namely: CNT, BNNT and SiCNT.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
Journal ArticleDOI
Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.