Chemical bonding in some anticancer NHC complexes [RʹC≡C → ML] (M=Cu (I), Ag (I), Au (I); Rʹ=C10H7 and C9NH12SO2; L=NHC (R) and P (R)3; and R=F, Cl, Br, H, CH3, SiH3, Ph)

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of the Iranian Chemical Society Pub Date : 2024-10-13 DOI:10.1007/s13738-024-03108-5
Bahareh Naderizadeh, Mehdi Bayat
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Abstract

Among the new complexes, metal N-heterocyclic carbene (NHC) complexes have recently gained remarkable attention as they are entirely appropriate prerequisites for effective drug design and quick optimization. Furthermore, N-heterocyclic carbenes (NHCs) like phosphines contain strong σ-donating properties, which can bind to metals and create stable complexes. This article reports a general theoretical discussion on the structures and nature of C(carbene/alkenyl) → M, P → M and C≡C bonds. Also, the influence of changing L and Rʹ groups in some adducts of [RʹC≡C → ML], (M=Cu (I), Ag (I), Au (I); R'=C10H7, C9NH12SO2; L=NHC (R), P (R)3; and R=F, Cl, Br, H, CH3, SiH3, Ph) has been studied. In this context, DFT calculations by PBE-D3/def2-TZVP level of theory have been used. The nature of C(carbene/alkenyl) → M bonds in [RʹC≡C → MNHCR] and also P → M and C(alkenyl) → M bonds in [RʹC≡C → MPR3] complexes was surveyed. This was done using natural bond orbital (NBO), atoms in molecules (AIM), energy decomposition analysis (EDA), and energy decomposition analysis natural orbital for chemical valence (EDA-NOCV). The data have shown that σ donation from C(alkenyl) to M atom in [RʹC≡C → MPR3] complexes was greater than corresponding [RʹC≡C → MNHCR] complexes. Also, the C(alkenyl) → M bonds in corresponding complexes were predominantly electrostatic. In addition, the C≡C bond has been also investigated by applying AIM, EDA, and ETS-NOCV analysis. The outcomes indicate that the highest percentage of interaction energy for C≡C bond is related to covalent interaction.

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一些抗癌 NHC 复合物 [RʹC≡C → ML] 中的化学键(M=Cu (I)、Ag (I)、Au (I);Rʹ=C10H7 和 C9NH12SO2;L=NHC (R) 和 P (R)3;以及 R=F、Cl、Br、H、CH3、SiH3、Ph)
在新络合物中,金属 N-杂环碳烯(NHC)络合物最近受到了广泛关注,因为它们完全符合有效药物设计和快速优化的先决条件。此外,N-杂环碳烯(NHC)与膦类化合物一样,具有很强的σ-捐献特性,能与金属结合并生成稳定的络合物。本文对 C(碳/烯基)→M、P→M 和 C≡C 键的结构和性质进行了一般性的理论探讨。此外,还研究了[RʹC≡C → ML]的一些加合物(M=Cu (I)、Ag (I)、Au (I);R'=C10H7、C9NH12SO2;L=NHC (R)、P (R)3;R=F、Cl、Br、H、CH3、SiH3、Ph)中改变 L 和 Rʹ 基团的影响。在这种情况下,采用了 PBE-D3/def2-TZVP 理论水平的 DFT 计算。研究了 [RʹC≡C → MNHCR] 复合物中 C(碳/烯基)→M 键的性质,以及 [RʹC≡C → MPR3] 复合物中 P → M 和 C(烯基)→M 键的性质。研究采用了自然键轨道(NBO)、分子中的原子(AIM)、能量分解分析(EDA)和化合价的能量分解分析自然轨道(EDA-NOCV)。数据显示,[RʹC≡C → MPR3]复合物中 C(烯基)向 M 原子的σ捐赠大于相应的[RʹC≡C → MNHCR]复合物。而且,相应络合物中的 C(烯基)→M 键主要是静电键。此外,还应用 AIM、EDA 和 ETS-NOCV 分析方法对 C≡C 键进行了研究。结果表明,C≡C 键的相互作用能中与共价相互作用有关的比例最高。
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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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