Structure and vibrations of phenol(H2O)2

Gerhards, M.; Kleinermanns, K.
November 1995
Journal of Chemical Physics;11/1/1995, Vol. 103 Issue 17, p7392
Academic Journal
Extensive ab initio calculations at the Hartree–Fock (HF) level using different basis sets have been performed in order to obtain the minimum energy structure of the phenol(H2O)2-cluster. Several hydrogen bonding arrangements and a van der Waals structure are discussed. The most stable structure turns out to be cyclic with nonlinear hydrogen bonds. This structure is similar to the one calculated for the water trimer. In contrast with the water trimer the average binding energy of a hydrogen bond decreases with increasing cluster size of Ph(H2O)n (n=1,2). This is a result of non equal hydrogen bonds. A normal coordinate analysis has been carried out for the fully optimized minimum energy structure of phenol(H2O)2 and its deuterated isotopomer d-phenol(D2O)2. The calculated harmonic intramolecular vibrational modes are compared with experimental values and the intermolecular stretching vibrations are assigned. © 1995 American Institute of Physics.


Related Articles

  • Basis set convergence of the interaction energy of hydrogen-bonded complexes. Halkier, Asger; Klopper, Wim // Journal of Chemical Physics;11/22/1999, Vol. 111 Issue 20, p9157 

    Computes the Hartree-Fock approximation and correlation contributions to the interaction energy of hydrogen-bonded complexes in conventional calculations employing the aug-cc-pVXZ series of basis sets. Examination of the basis set convergence of the interaction energy; Findings indicating that...

  • Intermolecular bonding and vibrations of phenol·H2O (D2O). Schütz, Martin; Bürgi, Thomas; Leutwyler, Samuel; Fischer, Thomas // Journal of Chemical Physics;3/1/1993, Vol. 98 Issue 5, p3763 

    Extensive ab initio calculations of the phenol·H2O complex were performed at the Hartree–Fock level, using the 6-31G(d,p) and 6-311++G(d,p) basis sets. Fully energy-minimized geometries were obtained for (a) the equilibrium structure, which has a translinear H bond and the H2O plane...

  • Structure of tetracycline adsorption complexes on nanosilica surface. Nosach, L. V.; Grebenyuk, A. G.; Voronin, E. F.; Kravchenko, A. A. // Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta ;Jan2012, Vol. 2 Issue 4, p409 

    By means of impregnation, an adsorption modifying of nanosilica surface with a bioactive compound tetracycline has been carried out. The bionanocomposite obtained has been characterized by IR-spectroscopy method. The spatial structures, interaction energies, and vibration spectra of the models...

  • Conformational Analysis of Planar Enol Rotamers of 2,4-Pentanedione: an Ab Initio Study. Delchev, V. D. // Journal of Structural Chemistry;Jul/Aug2003, Vol. 44 Issue 4, p574 

    All conformations among different planar enol conformers (rotamers) of 2,4-pentanedione were studied by means of the Hartree-Fock method using the STO-3G** basis set. The calculations were carried out with the Gaussian-98 program. For each conformation, stationary points with the...

  • Fluxionality and low-lying transition structures of the water trimer. Schütz, Martin; Bürgi, Thomas; Leutwyler, Samuel; Bürgi, Hans Beat // Journal of Chemical Physics;10/1/1993, Vol. 99 Issue 7, p5228 

    The minimum energy structure of the cyclic water trimer, its stationary points, and rearrangement processes at energies <1 kcal/mol above the global minimum are examined by ab initio molecular orbital theory. Structures corresponding to stationary points are fully optimized at the...


    The geometrical structures of systems whose architectures rely entirely on hydrogen bonds, such as α-helical polypeptides, are not always properly described with current computational methods.

  • The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study. Pascale, F.; Ugliengo, P.; Civalleri, B.; Orlando, R.; D'Arco, P.; Dovesi, R. // Journal of Chemical Physics;7/8/2004, Vol. 121 Issue 2, p1005 

    The structure of the Si-free katoite hydrogarnet (116 atoms in the unit cell) has been investigated at the periodic ab initio quantum mechanical level with the CRYSTAL program, by using a Gaussian type basis set and both the HF and the hybrid B3-LYP Hamiltonians. The structure has been fully...

  • A post-Hartree–Fock model of intermolecular interactions. Johnson, Erin R.; Becke, Axel D. // Journal of Chemical Physics;7/8/2005, Vol. 123 Issue 2, p024101 

    Intermolecular interactions are of great importance in chemistry but are difficult to model accurately with computational methods. In particular, Hartree–Fock and standard density-functional approximations do not include the physics necessary to properly describe dispersion. These methods...

  • The nature of electron correlation in a dissociating bond. Hollett, Joshua W.; McKemmish, Laura K.; Gill, Peter M. W. // Journal of Chemical Physics;6/14/2011, Vol. 134 Issue 22, p224103 

    We have constructed the unrestricted Hartree-Fock (UHF), restricted Hartree-Fock (RHF), and full configuration interaction (FCI) position and momentum intracules and holes for H···H at bond lengths R from 1 to 10 bohrs. We trace the recently discovered inversion of the UHF position hole...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics