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A gradient-corrected density functional study of indole self-association through N-H ⋯ π hydrogen bonding
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TLDR
A B3LYP/6-31++G(d,p) study of indole dimer was performed in this paper, which reveals the existence of N−H⋯π hydrogen bond in which the benzenoid ring of one subunit acts as a proton acceptor, the interplanar angle between the two monomeric units being 89.4° (a T-shaped structure), with the center of mass separation of 6.207 A.About:
This article is published in Chemical Physics Letters.The article was published on 2001-05-11. It has received 40 citations till now. The article focuses on the topics: Bond length & Hydrogen bond.read more
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Experimental Quantification of Electrostatics in X–H···π Hydrogen Bonds
TL;DR: It is found that the X-H stretching vibrations of the model compounds indole and thiophenol report quantitatively on the electric fields they experience when complexed with aromatic hydrogen-bond acceptors, which can be used to estimate the electrostatic binding energies of the interactions, which are found to agree closely with the results of energy calculations.
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Self-Aggregation in Pyrrole: Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study
TL;DR: In this paper, the structure and vibrational properties of monomeric pyrrole (C4H5N) were investigated in low-temperature solid inert matrixes (argon, xenon; T ) 9 K) and both the monomer and low-order aggregates characterized by FTIR spectroscopy.
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N−H···π Interactions in Indole···Benzene-h6,d6 and Indole···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations
TL;DR: Indole−benzene complexes in the neutral and cationic forms were investigated by resonance enhanced two-photon ionization and mass analyzed threshold ionization (MATI) experiments and non-emp...
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A gradient-corrected density functional and MP2 study of phenol–ammonia and phenol–ammonia(+) hydrogen-bonded complexes
TL;DR: In this article, a gradient-corrected DFT and MP2 study of phenol-ammonia neutral and cationic dimers was carried out, where various combinations of exchange and correlation functionals were employed within the DFT approach: B3LYP, MPW1PW91, PBE1PBE, and the modified B3lyP(M).
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
TL;DR: An improved method for computing potential-derived charges is described in this article, which is based upon the CHELP program available from QCPE. This approach (CHELPG) is shown to be considerably less dependent upon molecular orientation.
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Optimization of equilibrium geometries and transition structures
TL;DR: In this paper, a modified conjugate gradient algorithm for geometry optimization is presented for use with ab initio MO methods, where the second derivative matrix rather than its inverse is updated employing the gradients.