Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes

被引：10

作者：

Janjic, G. V. ^{[1
]}

Milosavljevic, M. D. ^{[2
]}

Veljkovic, D. Z. ^{[2
]}

Zaric, S. D. ^{[2
,3
]}

机构：

[1] Univ Belgrade, Inst Chem Technol & Met, Njegoseva 12,POB 473, Belgrade 11000, Serbia

[2] Univ Belgrade, Dept Chem, Studentski Trg 12-16, Belgrade 11000, Serbia

[3] Texas A&M Univ, Dept Chem, POB 23874, Doha, Qatar

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 13期

关键词：

TRANSITION-METAL ATOMS; PROTON-TRANSFER; MOLECULE COORDINATION; ION; STACKING; BENZENE; BINDING; NMR; DFT;

D O I：

10.1039/c6cp08796e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), Pt(II), and Pd(II)) were studied by high level ab initio calculations. Among the studied neutral complexes, the [Pd(acac)(CN)(CO)] complex forms the weakest interaction, -0.62 kcal mol(-1), while the [Ir(acac)(en)] complex forms the strongest interaction, -9.83 kcal mol(-1), which is remarkably stronger than the conventional hydrogen bond between two water molecules (-4.84 kcal mol(-1)).

引用

页码：8657 / 8660

页数：4

共 49 条

[1] Hydrogen Bonding between Metal-Ion Complexes and Noncoordinated Water: Electrostatic Potentials and Interaction Energies
Andric, Jelena M.
Misini-Ignjatovic, Majda Z.
Murray, Jane S.
Politzer, Peter
Zaric, Snezana D.
[J]. CHEMPHYSCHEM, 2016, 17 (13) : 2035 - 2042
[2] The influence of water molecule coordination to a metal ion on water hydrogen bonds
Andric, Jelena M.
Janjic, Goran V.
Ninkovic, Dragan B.
Zaric, Snezana D.
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (31) : 10896 - 10898
[3] [Anonymous], THEOR EXP CHEM
[4] Definition of the hydrogen bond (IUPAC Recommendations 2011)
Arunan, Elangannan
Desiraju, Gautam R.
Klein, Roger A.
Sadlej, Joanna
Scheiner, Steve
Alkorta, Ibon
Clary, David C.
Crabtree, Robert H.
Dannenberg, Joseph J.
Hobza, Pavel
Kjaergaard, Henrik G.
Legon, Anthony C.
Mennucci, Benedetta
Nesbitt, David J.
[J]. PURE AND APPLIED CHEMISTRY, 2011, 83 (08) : 1637 - 1641
[5] The influence of counter ion and ligand methyl substitution on the solid-state structures and photophysical properties of mercury(II) complexes with (E)-N-(pyridin-2-ylmethylidene)arylamines
Baul, Tushar S. Basu
Kundu, Sajal
Mitra, Sivaprasad
Hoepfl, Herbert
Tiekink, Edward R. T.
Linden, Anthony
[J]. DALTON TRANSACTIONS, 2013, 42 (05) : 1905 - 1920
[6] Synthesis, Characterization, And Computational Study of Complexes Containing Pt•••H Hydrogen Bonding Interactions
Baya, Miguel
Belio, Ursula
Martin, Antonio
[J]. INORGANIC CHEMISTRY, 2014, 53 (01) : 189 - 200
[7] Effect of the Nature of the Metal Atom on Hydrogen Bonding and Proton Transfer to [Cp*MH3(dppe)]: Tungsten versus Molybdenum
Belkova, Natalia V.
Besora, Maria
Baya, Miguel
Dub, Pavel A.
Epstein, Lina M.
Lledos, Agusti
Poli, Rinaldo
Revin, Pavel O.
Shubina, Elena S.
[J]. CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14 (32) : 9921 - 9934
[8] Hydrogen bonding and proton transfer to the trihydride complex [Cp*MoH3(dppe)]:: IR, NMR, and theoretical investigations
Belkova, Natalia V.
Revin, Pavel O.
Besora, Maria
Baya, Miguel
Epstein, Lina M.
Lledos, Agusti
Poli, Rinaldo
Shubina, Elena S.
Vorontsov, Evgenii V.
[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2006, (11) : 2192 - 2209
[9] Hydrogen and Dihydrogen Bonds in the Reactions of Metal Hydrides
Belkova, Natalia V.
Epstein, Lina M.
Filippov, Oleg A.
Shubina, Elena S.
[J]. CHEMICAL REVIEWS, 2016, 116 (15) : 8545 - 8587
[10] Diverse world of unconventional hydrogen bonds
Belkova, NV
Shubina, ES
Epstein, LM
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2005, 38 (08) : 624 - 631

← 1 2 3 4 5 →