Zlatko Mihalic | University of Zagreb (original) (raw)

Papers by Zlatko Mihalic

Croatica Chemica Acta, 2021

Previously unknown IR spectra of 2-nitrosopyridines 1−3 were recorded in the solid phase after cr... more Previously unknown IR spectra of 2-nitrosopyridines 1−3 were recorded in the solid phase after cryogenic photolysis of their dimers, and identified by the comparison with the corresponding theoretical spectra. Optimal results were obtained with double-hybrid (DH) density functionals and def2-TZVP basis set, the best being DSD-PBEP86-D3(BJ), B2GP-PLYP-D3(BJ) and mPW2-PLYP-D2. Experimental frequencies were obtained by scaling harmonic frequencies with appropriate scaling factors, either taken from the literature or calculated using modified HFREQ2014 dataset. In the case of DH functionals, anharmonic frequencies do not offer any advantage in comparison with the scaled harmonic ones. Unexpectedly, all non-DH density functionals, including highly praised ωB97X-V and ωB97M-V, have serious problems with normal modes containing N=O bond stretching vibration. It was concluded that the origin of the problem is in the nitroso group itself, most likely caused by its multireference character. The best results among non-DH functionals were achieved at TPSSh-D3(BJ)/def2-TZVP level of theory.

Journal of Chemical Information and Computer Sciences, Sep 1, 1995

Croatica Chemica Acta, 1999

The UV-Vis and IR characteristics of five novel aralkyl derivatives of pyridinium chloride, found... more The UV-Vis and IR characteristics of five novel aralkyl derivatives of pyridinium chloride, found to be reversible inhibitors of acetylcholinesterase, are reported. The dissociation constants of the individual keto and oxime functional groups were determined spectrophotometrically and discussed in terms of the known pK values of compounds with similar structures. The three examined derivatives of the phenacylpyridinium type contain in solution a considerable proportion of the enol form while their next higher homologues are present predominately in their keto forms. AM1 molecular-orbital calculations show that the much higher acidity of a-CH 2 group of benzoylethylpyridinium type compounds is a consequence of an anomeric effect. CROATICA CHEMICA ACTA CCACAA 72 (1) 123¿133 (1999)

Croatica Chemica Acta, Sep 1, 1995

Journal of Organic Chemistry, Sep 21, 2010

Table S1: Experimental and calculated frequencies and their relationships Table S2: Total energie... more Table S1: Experimental and calculated frequencies and their relationships Table S2: Total energies of Me 3 SiC≡CR, SbF 4 C≡CR and Sb 2 F 9 C≡CR (R=H, Me, SiMe 3) at MP2(fc)/6-311+G(d,p) level of theory Table S3: Total energies of Me 3 SiC≡CR and bridged cations 6-R (R=H, Me, SiMe 3) at MP4(SDQ)/6-311G(d,p) level of theory Cartesian coordinates of Me 3 SiC≡CH Cartesian coordinates of Me 3 SiC≡CMe Cartesian coordinates of Me 3 SiC≡CSiMe 3 Cartesian coordinates of SbF 4 C≡CH Cartesian coordinates of Sb 2 F 9 C≡CH Cartesian coordinates of SbF 4 C≡CMe Cartesian coordinates of Sb 2 F 9 C≡CMe Cartesian coordinates of SbF 4 C≡CSiMe 3 Cartesian coordinates of Sb 2 F 9 C≡CSiMe 3 Cartesian coordinates of Me 3 SiF Cartesian coordinates of SbF 5 Cartesian coordinates of Sb 2 F 10 Cartesian coordinates of 6-H Cartesian coordinates of 6-Me Cartesian coordinates of 6-SiMe 3

Tetrahedron, Dec 1, 2008

... of benzothiazole. Livio Racané a , Vesna Tralić-Kulenović a , Corresponding Author Contact In... more ... of benzothiazole. Livio Racané a , Vesna Tralić-Kulenović a , Corresponding Author Contact Information , E-mail The Corresponding Author , Zlatko Mihalić b , Gordana Pavlović a and Grace Karminski-Zamola c. a Department ...

Journal of Chemical Education, Sep 1, 1992

CRC Press eBooks, Mar 9, 2000

Journal of Organic Chemistry, Nov 1, 1994

We have studied white dwarfs in common proper motion pairs (CPMPs) to improve the semi-empirical ... more We have studied white dwarfs in common proper motion pairs (CPMPs) to improve the semi-empirical initial-final mass relationship of white dwarfs. In this contribution, we report new results obtained from spectroscopic observations of both members of several CPMPs composed of an F, G or K type star and a DA white dwarf.

Fullerene Science and Technology, Feb 1, 1994

A simple method, based on the spectrum of the Laplacian matrix, is proposed for the enumeration o... more A simple method, based on the spectrum of the Laplacian matrix, is proposed for the enumeration of spanning trees of fullerenes.

Journal of Chemical Information and Computer Sciences, Mar 1, 1993

ABSTRACT The self-returning walk ID number, SID, a modification of the walk ID number, WID, is in... more ABSTRACT The self-returning walk ID number, SID, a modification of the walk ID number, WID, is introduced as a graph-theoretical descriptor with the highest known discriminative ability.