Competitor hydrogen-bond acceptors in the SP(NH)3-based
structures: Comparison of structural features –
Computational/database and experimental

J 2022

Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental

KHORRAMAKI, Maliheh, Mohammad ABAD, Vahidreza DARUGAR, Mehrdad POURAYOUBI, Mohammad VAKILI et. al.

Základní údaje

Originální název

Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental

Autoři

KHORRAMAKI, Maliheh, Mohammad ABAD, Vahidreza DARUGAR, Mehrdad POURAYOUBI (garant), Mohammad VAKILI, Marek NEČAS (203 Česká republika, domácí), Duane CHOQUESILLO-LAZARTE, Pavel V. ANDREEV a Ekaterina S. SHCHEGRAVINA

Vydání

Polyhedron, Elsevier, 2022, 0277-5387

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.600

Kód RIV

RIV/00216224:14310/22:00128142

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.poly.2022.116157

UT WoS

000877346700002

Klíčová slova anglicky

Phosphorothioic triamide; Mercury(II) complex; Hirshfeld surface analysis; DFT; NBO

Štítky

CF SAXS, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 19. 1. 2023 17:24, Mgr. Marie Šípková, DiS.

Anotace

V originále

The phosphorothioic triamides (4-Cl-C6H4CH2NH)3P(S) (I) and (4-CH3-C6H4CH2NH)3P(S) (II) were synthesized to study their coordination behaviors towards Hg(II) cation. The resulting complexes, [(4-Cl-C6H4CH2NH)3P(S)]2Hg2Cl4 (III) and [(4-CH3-C6H4CH2NH)3P(S)]2Hg2Cl4 (IV), are the first examples of mercury complexes with SP(NHR)3 ligands characterized by X-ray crystallography. The presence of NH/CH units and some potential competitor acceptors with moderate/weak acceptor capabilities (sulfur, chlorine and π system) provides the opportunity to study the hydrogen bond elements of (I), (III) and (IV), structurally and of all four compounds theoretically. The strengths of inter- and intramolecular hydrogen bonds were assessed by quantum chemical calculations (Atoms In Molecules (AIM), and Natural Bond Orbital (NBO)), and the internal interactions were further examined by reduced density gradient (RDG) analysis. The differences/similarities of structures were addressed in the view point of geometry, conformations related to flexible substituted benzyl moieties, crowding in the structures and non-bonded contacts, stabilization of four-membered Hg2Cl2 rings and some topics related to solution nuclear magnetic resonance studies (chemical shifts and coupling constants). The similarity of structures investigated allowed for a precise assignment of vibrational frequencies. A survey of the Hg—Sdouble bondP segment in the Cambridge Structural Database shows that the Hg—S bond lengths in (III) and (IV) are among the smallest Hg—S bonds in the structures with the thiophosphoryl-holding ligands.

Návaznosti

LM2018127, projekt VaV

Název: Česká infrastruktura pro integrativní strukturní biologii (Akronym: CIISB)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Czech Infrastructure for Integrative Structural Biology

Citovat

KHORRAMAKI, Maliheh, Mohammad ABAD, Vahidreza DARUGAR, Mehrdad POURAYOUBI, Mohammad VAKILI, Marek NEČAS, Duane CHOQUESILLO-LAZARTE, Pavel V. ANDREEV a Ekaterina S. SHCHEGRAVINA. Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental. Polyhedron. Elsevier, 2022, roč. 228, December, s. 1-15. ISSN 0277-5387. Dostupné z: https://dx.doi.org/10.1016/j.poly.2022.116157.

@article{2247910,
   author = {Khorramaki, Maliheh and Abad, Mohammad and Darugar, Vahidreza and Pourayoubi, Mehrdad and Vakili, Mohammad and Nečas, Marek and ChoquesilloandLazarte, Duane and Andreev, Pavel V. and Shchegravina, Ekaterina S.},
   article_number = {December},
   doi = {http://dx.doi.org/10.1016/j.poly.2022.116157},
   keywords = {Phosphorothioic triamide; Mercury(II) complex; Hirshfeld surface analysis; DFT; NBO},
   language = {eng},
   issn = {0277-5387},
   journal = {Polyhedron},
   title = {Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental},
   url = {https://www.sciencedirect.com/science/article/pii/S0277538722005095},
   volume = {228},
   year = {2022}
}

TY  - JOUR
ID  - 2247910
AU  - Khorramaki, Maliheh - Abad, Mohammad - Darugar, Vahidreza - Pourayoubi, Mehrdad - Vakili, Mohammad - Nečas, Marek - Choquesillo-Lazarte, Duane - Andreev, Pavel V. - Shchegravina, Ekaterina S.
PY  - 2022
TI  - Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental
JF  - Polyhedron
VL  - 228
IS  - December
SP  - 1-15
EP  - 1-15
PB  - Elsevier
SN  - 02775387
KW  - Phosphorothioic triamide
KW  - Mercury(II) complex
KW  - Hirshfeld surface analysis
KW  - DFT
KW  - NBO
UR  - https://www.sciencedirect.com/science/article/pii/S0277538722005095
N2  - The phosphorothioic triamides (4-Cl-C6H4CH2NH)3P(S) (I) and (4-CH3-C6H4CH2NH)3P(S) (II) were synthesized to study their coordination behaviors towards Hg(II) cation. The resulting complexes, [(4-Cl-C6H4CH2NH)3P(S)]2Hg2Cl4 (III) and [(4-CH3-C6H4CH2NH)3P(S)]2Hg2Cl4 (IV), are the first examples of mercury complexes with SP(NHR)3 ligands characterized by X-ray crystallography. The presence of NH/CH units and some potential competitor acceptors with moderate/weak acceptor capabilities (sulfur, chlorine and π system) provides the opportunity to study the hydrogen bond elements of (I), (III) and (IV), structurally and of all four compounds theoretically. The strengths of inter- and intramolecular hydrogen bonds were assessed by quantum chemical calculations (Atoms In Molecules (AIM), and Natural Bond Orbital (NBO)), and the internal interactions were further examined by reduced density gradient (RDG) analysis. The differences/similarities of structures were addressed in the view point of geometry, conformations related to flexible substituted benzyl moieties, crowding in the structures and non-bonded contacts, stabilization of four-membered Hg2Cl2 rings and some topics related to solution nuclear magnetic resonance studies (chemical shifts and coupling constants). The similarity of structures investigated allowed for a precise assignment of vibrational frequencies. A survey of the Hg—Sdouble bondP segment in the Cambridge Structural Database shows that the Hg—S bond lengths in (III) and (IV) are among the smallest Hg—S bonds in the structures with the thiophosphoryl-holding ligands.
ER  -

KHORRAMAKI, Maliheh, Mohammad ABAD, Vahidreza DARUGAR, Mehrdad POURAYOUBI, Mohammad VAKILI, Marek NEČAS, Duane CHOQUESILLO-LAZARTE, Pavel V. ANDREEV a Ekaterina S. SHCHEGRAVINA. Competitor hydrogen-bond acceptors in the SP(NH)3-based structures: Comparison of structural features – Computational/database and experimental. \textit{Polyhedron}. Elsevier, 2022, roč.~228, December, s.~1-15. ISSN~0277-5387. Dostupné z: https://dx.doi.org/10.1016/j.poly.2022.116157.

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