Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods

文献信息

发布日期 2015-04-16
DOI 10.1039/C4CP06108J
影响因子 3.676
作者

N. Komiha, M. Taleb, M. Mogren Al-Mogren, M. Hochlaf


查看原文

摘要

In the present work, we investigate the bonding, structures, stability and spectra of the Znq+Im (where q = 0, 1, and 2) complexes, which are zeolitic imidazolate frameworks (ZIFs) and Zn-enzyme sub-units. Through a benchmark work, we used density functional theory (DFT) with dispersion correction and standard and explicitly correlated ab initio methods. For neutral Zn0Im, we found two stable weakly bound forms: (i) a stacked ferrocene-like complex and (ii) a planar σ-type complex. This is the first report of the Zn0 organic compound with a stacked ferrocene-like structure. The most stable isomers of the ionic species consist of σ-type bonded complexes. The role of various types of covalent and noncovalent interactions within these complexes is discussed after performing vibrational, NBO, charge and orbital analyses. For neutral species, van der Waals (vdWs) and charge transfer through covalent as well as noncovalent interactions are in action; whereas the bonding is dominated by charge transfer from Zn to Im within the ionic species. These findings are important to understand, at the microscopic level, the structure and the bonding within the ZIFs and the Zn-enzymes. Moreover, we establish the ability and reliability of M05-2X and PBE0 functionals for the simultaneous correct description of covalent and noncovalent interactions since this DFT leads to a close agreement with post-Hartree–Fock methods. The newly launched M11 functional is also suited for the description of noncovalent interactions. Therefore, M05-2X and PBE0 functionals are recommended for studying the larger complexes formed by Zn and Im, such as the ZIFs and Zn-enzymes.

相关文献

Orientational relaxation in semiflexible dendrimers

Amit Kumar, Parbati Biswas

2013-10-14 Paper

DOI: 10.1039/C3CP53864H

Charge transfer dynamics in squaraine–naphthalene diimide copolymers

Sebastian F. Völker, Alexander Schmiedel, Marco Holzapfel, Christoph Böhm, Christoph Lambert

2013-10-08 Paper

DOI: 10.1039/C3CP53455C

Experimental and modeling study of the oxidation of n-butane in a jet stirred reactor using cw-CRDS measurements

Chiheb Bahrini, Pranay Morajkar, Coralie Schoemaecker, Ophélie Frottier, Olivier Herbinet, Pierre-Alexandre Glaude, Frédérique Battin-Leclerc, Christa Fittschen

2013-09-17 Paper

DOI: 10.1039/C3CP53335B

Imaging breakdown diagrams for bromobutyne isomers with photoelectron–photoion coincidence

Andras Bodi, Patrick Hemberger

2013-09-19 Paper

DOI: 10.1039/C3CP53212G

1H-NMR measurements of proton mobility in nano-crystalline YSZ

Judith Hinterberg, Alina Adams, Bernhard Blümich, Paul Heitjans, Sangtae Kim, Zuhair A. Munir, Manfred Martin

2013-10-09 Paper

DOI: 10.1039/C3CP53039F

Energetic behavior of the pure silica ITQ-12 (ITW) zeolite under high pressure water intrusion

Ismail Khay, Lydie Tzanis, T. Jean Daou, Habiba Nouali, Andrey Ryzhikov, Joël Patarin

2013-10-15 Paper

DOI: 10.1039/C3CP53570C

Contents list

Front/Back Matter

DOI: 10.1039/C3CP90145A

您可能还喜欢

化合物问答

N-2,2-丙烯基-2-丙烯酰胺(CAS号:2555-13-7)通常如何合成?

N-2,2-丙烯基-2-丙烯酰胺通常通过丙烯酰胺与丙烯基卤化物的缩合反应合成。该反应通常在温和的条件下进行,使用适量的碱如吡啶作为催化剂。反应的选择性良好,产率...

2555-13-7N-Allylacrylamide
化合物问答

什么是1,2-二碘四氟代乙烷(CAS号:354-65-4)?

1,2-二碘四氟代乙烷是一种有机化合物,化学式为C2F4I2,CAS号为354-65-4。它是一种无色透明液体,具有特殊的化学性质和物理性质,包括高沸点、低挥发...

354-65-41,1,2,2-Tetrafluoro-...
化合物问答

3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈(CAS号:1000341-71-8)适用哪些法规指南?

根据GHS(全球化学品统一分类和标签制度),3-溴-1H-吡咯[3,2-c]吡啶-4-碳腈被归类为第2类易燃液体。在欧盟,该化合物需要符合REACH法规的要求,...

1000341-71-83-Bromo-1H-pyrrolo[3...
化合物问答

1-氯甲基萘磺酸(CAS号:87491-79-0)安全吗?

1-氯甲基萘磺酸在使用时需要谨慎,因为它具有一定的刺激性和腐蚀性。操作时应佩戴适当的防护装备,如防化服、手套、护目镜等,避免直接接触皮肤和吸入其蒸汽。

87491-79-01-((Chloromethyl)sul...
化合物问答

二氯(二环戊二烯)铂(CAS号:12083-92-0)的主要用途是什么?

该化合物主要用于催化剂领域,特别是在有机合成中的催化氧化反应以及作为某些药物合成的中间体。此外,它还被研究用于纳米材料的制备。

12083-92-0(1S,7R)-Tricyclo[5.2...
化合物问答

3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈(CAS号:798574-82-0)安全吗?

3-溴-7-氯噻吩并[3,2-b]吡啶-6-甲腈在处理时需要谨慎,因其含有溴和氯等强卤素,可能具有一定的刺激性和腐蚀性。使用时应佩戴适当的个人防护装备,避免皮肤...

798574-82-03-Bromo-7-chlorothie...
化合物问答

(R)-1-((R)-2-(2’-二环己基膦苯基)三戊铁基]乙基(双-3,5-三氟甲基苯基)膦(CAS号:494227-32-6)的主要用途是什么?

该化合物主要用于有机合成领域,特别是作为催化剂或配体,在有机合成反应中发挥重要作用。此外,它还可能应用于催化加氢反应、偶联反应等。

494227-32-6Walphos SL-W008-1
化合物问答

3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline(CAS号:1480371-38-7)安全吗?

3-[6-(Diphenylphosphoryl)-2-naphthyl]-1,10-phenanthroline在正常使用条件下相对安全,但在操作时应穿戴适当...

1480371-38-73-[6-(Diphenylphosph...
化合物问答

在合成中是否有ETHYL 2-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYL)ACETATE(CAS号:1166829-70-4)的替代品?

可以考虑使用类似结构的化合物作为替代品,如2-(4-环戊基环己烯基)乙酸酯,这种化合物在结构上相似,可能在某些合成路径中作为替代品。

1166829-70-4Ethyl [4-(4,4,5,5-te...
化合物问答

如何处理含有3-(3-氨基丙基)丙酮缩甘油(CAS号:131606-42-3)的废料?

处理含有3-(3-氨基丙基)丙酮缩甘油的废料时,首先应确保遵守当地的环保法规。对于危险废物,应进行分类收集,然后送至专业的废物处理设施进行焚烧或安全填埋。在处理...

131606-42-33-[(2,2-Dimethyl-1,3...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。