TY  - JOUR
AU  - Novaković, Slađana B.
AU  - Fraisse, Bernard
AU  - Bogdanović, Goran A.
AU  - Spasojević-de Bire, Anne
PY  - 2007
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3151
AB  - The experimental charge density study of salicylaldehyde thiosemicarbazone (SalTSC) has been performed. The analysis of the crystal packing revealed that the sulfur atom is simultaneously engaged in six hydrogen-bonding interactions, two of the N-H center dot center dot center dot S and four of the C-H center dot center dot center dot S type. The strongest hydrogen bond, N2-H2n center dot center dot center dot S, leads to a centrosymmetric dimer. It has been established that the deformation density of the free electron pairs on the sulfur atom is inhomogeneously distributed within a torus. A relationship found between the deformation of the torus and the space directionality of the surrounding donor groups suggests that the sulfur atom of the thioureido moiety easily adjusts to the environment in order to increase the number of stabilizing contacts. A CSD study of the compounds containing a thioureido fragment, N-C(S)-N, confirmed the experimental results for SalTSC, i.e., about 60% of the 835 analyzed crystal structures form a dimer trough N-H center dot center dot center dot S interactions, whereas in about 50% of crystal structures, the S atom forms four of more D-H center dot center dot center dot S intermolecular interactions (D = C, N, or O).
T2  - Crystal Growth and Design
T1  - Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions
VL  - 7
IS  - 2
SP  - 191
EP  - 195
DO  - 10.1021/cg060497+
ER  - 

@article{
author = "Novaković, Slađana B. and Fraisse, Bernard and Bogdanović, Goran A. and Spasojević-de Bire, Anne",
year = "2007",
abstract = "The experimental charge density study of salicylaldehyde thiosemicarbazone (SalTSC) has been performed. The analysis of the crystal packing revealed that the sulfur atom is simultaneously engaged in six hydrogen-bonding interactions, two of the N-H center dot center dot center dot S and four of the C-H center dot center dot center dot S type. The strongest hydrogen bond, N2-H2n center dot center dot center dot S, leads to a centrosymmetric dimer. It has been established that the deformation density of the free electron pairs on the sulfur atom is inhomogeneously distributed within a torus. A relationship found between the deformation of the torus and the space directionality of the surrounding donor groups suggests that the sulfur atom of the thioureido moiety easily adjusts to the environment in order to increase the number of stabilizing contacts. A CSD study of the compounds containing a thioureido fragment, N-C(S)-N, confirmed the experimental results for SalTSC, i.e., about 60% of the 835 analyzed crystal structures form a dimer trough N-H center dot center dot center dot S interactions, whereas in about 50% of crystal structures, the S atom forms four of more D-H center dot center dot center dot S intermolecular interactions (D = C, N, or O).",
journal = "Crystal Growth and Design",
title = "Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions",
volume = "7",
number = "2",
pages = "191-195",
doi = "10.1021/cg060497+"
}

Novaković, S. B., Fraisse, B., Bogdanović, G. A.,& Spasojević-de Bire, A.. (2007). Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions. in Crystal Growth and Design, 7(2), 191-195.
https://doi.org/10.1021/cg060497+

Novaković SB, Fraisse B, Bogdanović GA, Spasojević-de Bire A. Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions. in Crystal Growth and Design. 2007;7(2):191-195.
doi:10.1021/cg060497+ .

Novaković, Slađana B., Fraisse, Bernard, Bogdanović, Goran A., Spasojević-de Bire, Anne, "Experimental charge density evidence for the existence of high polarizability of the electron density of the free electron pairs on the sulfur atom of the thioureido group, NH-C(S)-NH2, induced by N-H center dot center dot center dot S and C-H center dot center dot center dot S interactions" in Crystal Growth and Design, 7, no. 2 (2007):191-195,
https://doi.org/10.1021/cg060497+ . .

TY  - JOUR
AU  - Novaković, Slađana B.
AU  - Bogdanović, Goran A.
AU  - Fraisse, Bernard
AU  - Ghermani, Nour Eddine
AU  - Bouhmaida, Nouzha
AU  - Spasojević-de Bire, Anne
PY  - 2007
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/3333
AB  - The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)(2)]-(NO3)(2),was studied. The Hansen-Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and the cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed, and only the 4s shell was engaged in the metal-ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported to quantify a metal-ligand complex with particular Zn-S and Zn-N bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on which the three-dimensional electrostatic potential function was projected. The experimental results were compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima Zn corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the thiosemicarbazide ligand.
T2  - Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
T1  - Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex
VL  - 111
IS  - 51
SP  - 13492
EP  - 13505
DO  - 10.1021/jp075456i
ER  - 

@article{
author = "Novaković, Slađana B. and Bogdanović, Goran A. and Fraisse, Bernard and Ghermani, Nour Eddine and Bouhmaida, Nouzha and Spasojević-de Bire, Anne",
year = "2007",
abstract = "The experimental electron density of the bis(thiosemicarbazide)zinc(II) dinitrate complex, [Zn(CH5N3S)(2)]-(NO3)(2),was studied. The Hansen-Coppens multipole model was used to extract the electron density from high-resolution X-ray diffraction data collected at 100 K. Careful strategies were designed for the electron density refinements regarding the charge transfer between the anionic and the cationic parts of the complex. Particular attention was also paid to the treatment of the electron density of the zinc atom interacting with two thiosemicarbazide ligands in a tetrahedral coordination. Nevertheless, the filled 3d valence shell of Zn was found unperturbed, and only the 4s shell was engaged in the metal-ligand interaction. Topological properties of both electron density and electrostatic potential, including kinetic and potential energy densities, and atomic charges were reported to quantify a metal-ligand complex with particular Zn-S and Zn-N bonds and hydrogen-bonding features. Chemical activities were screened through the molecular surface on which the three-dimensional electrostatic potential function was projected. The experimental results were compared to those obtained from gas-phase quantum calculations, and a good agreement was reached between these two approaches. Finally, among other electrostatic potential critical points, the values at the maxima Zn corresponding to the nuclear sites were used as indices of the hydrogen-bonding capacity of the thiosemicarbazide ligand.",
journal = "Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
title = "Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex",
volume = "111",
number = "51",
pages = "13492-13505",
doi = "10.1021/jp075456i"
}

Novaković, S. B., Bogdanović, G. A., Fraisse, B., Ghermani, N. E., Bouhmaida, N.,& Spasojević-de Bire, A.. (2007). Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111(51), 13492-13505.
https://doi.org/10.1021/jp075456i

Novaković SB, Bogdanović GA, Fraisse B, Ghermani NE, Bouhmaida N, Spasojević-de Bire A. Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2007;111(51):13492-13505.
doi:10.1021/jp075456i .

Novaković, Slađana B., Bogdanović, Goran A., Fraisse, Bernard, Ghermani, Nour Eddine, Bouhmaida, Nouzha, Spasojević-de Bire, Anne, "Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex" in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, no. 51 (2007):13492-13505,
https://doi.org/10.1021/jp075456i . .