Journal ArticleDOI
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
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TLDR
In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.Abstract:
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6‐31G and 6‐311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.read more
Citations
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Microwave‐Promoted Synthesis of N‐Heterocycles by Tandem Imination/Annulation of γ‐ and δ‐Ketoalkynes in the Presence of Ammonia
Maria Alfonsi,Monica Dell'Acqua,Diego Facoetti,Antonio Arcadi,Giorgio Abbiati,Elisabetta Rossi +5 more
TL;DR: In this paper, the intramolecular cyclisation of 2-acetyl-1-propargylpyrroles and 2-alkynylbenzaldehydes, respectively, in the presence of ammonia under microwave heating was achieved.
Journal ArticleDOI
π-systems as lithium/hydrogen bond acceptors: Some theoretical observations
TL;DR: In this article, the Hartree-Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G (d, p) basis sets on LiF and HF complexes of benzene, ethylene, and acetylene.
Journal ArticleDOI
Natural abundance 15N NMR by dynamic nuclear polarization: fast analysis of binding sites of a novel amine-carboxyl-linked immobilized dirhodium catalyst.
Torsten Gutmann,Jiquan Liu,Niels Rothermel,Yeping Xu,Eva A. Jaumann,Mayke Werner,Hergen Breitzke,Snorri Th. Sigurdsson,Gerd Buntkowsky +8 more
TL;DR: The high application potential of dynamic nuclear polarization (DNP) NMR for the analysis of binding sites in this novel catalyst is demonstrated and the interpretation of the experimental chemical shift values for different binding sites has been corroborated by quantum chemical calculations on dirhodium model complexes.
Journal ArticleDOI
Mechanism of Trifluoromethylation of Aryl Halides with CuCF3 and the Ortho Effect
TL;DR: The long-known yet previously uncomprehended ortho effect has been quantified, for the first time, using the reaction of CuCF3 with a series of o-RC6H4Br to reveal a nonradical mechanism involving Ar-X oxidative addition to the Cu(I) center as the rate determining step.
Journal ArticleDOI
Spin transport properties of 3d transition metal(II) phthalocyanines in contact with single-walled carbon nanotube electrodes.
Xin Shen,Lili Sun,Zelong Yi,Enrico Benassi,Enrico Benassi,Ruoxing Zhang,Ziyong Shen,Stefano Sanvito,Shimin Hou +8 more
TL;DR: In this article, the spin transport properties of a series of 3D transition metal phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a selfconsistent ab initio approach that combines the non-equilibrium Green's function formalism with spin density functional theory.
References
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Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
TL;DR: In this article, two extended basis sets (termed 5-31G and 6 -31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms carbon to fluorine.
Journal ArticleDOI
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan,John A. Pople +1 more
TL;DR: In this paper, a split-valence extended gaussian basis set was used to obtain the LCAO-MO-SCF energies of closed shell species with two non-hydrogen atoms.
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Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
TL;DR: In this article, an extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first row atoms carbon to fluorine, where each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively.
Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.