☆ 4.5 Article

Ab initio investigation of the ground and excited states of TcO+ and RhO+

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Inorganic & Nuclear

Electronic Structure of RhO2+, Its Ammoniated Complexes (NH3)1-5RhO2+, and Mechanistic Exploration of CH4 Activation by Them

Shahriar N. Khan et al.

Summary: High-level electronic structure calculations were utilized to investigate the electronic structure of RhO2+. Monitoring the changes in the Rh-O bonding scheme with the addition of ammonia ligands revealed insights into the activation mechanism of C-H bonds in methane by complexes such as (NH3)(4)RhO2+. The study demonstrated that the [2 + 2] mechanism in the (NH3)(4)RhO2+ case has a low energy barrier comparable to that of a radical mechanism, and that methane can coordinate to the metal in a similar fashion to ammonia.

INORGANIC CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Exploring the Coordination Chemistry of N2 with Technetium PNP Pincer-Type Complexes

Manuel Luca Besmer et al.

Summary: Research on Tc-99 complexes revealed that the two structurally characterized complexes obtained through chemical reactions are stable under a dinitrogen atmosphere, with tightly bound N-2 ligands.

INORGANIC CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Electronic structure of the dicationic first row transition metal oxides

Emily E. Claveau et al.

Summary: This study investigates the electronic structure of MO2+ diatomic species with M = Ti-Cu using multi-reference electronic structure calculations combined with large basis sets. The systems show high efficiency in activating the C-H of saturated hydrocarbons. Different transition metals are divided into three groups based on their electronic states, providing insights into the reactivity and stability of MO2+ units. The reported spectroscopic constants will aid future experimental investigations, and periodic trends for bond lengths, energetics, excitation energies, and wavefunction composition are discussed in detail, showing the high accuracy of the quintuple-zeta basis sets.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Analytical

Identification and Quantification of Technetium Species in Hanford Waste Tank AN-102

Sayandev Chatterjee et al.

ANALYTICAL CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Simultaneous Functionalization of Methane and Carbon Dioxide Mediated by Single Platinum Atomic Anions

Gaoxiang Liu et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

添加到收藏夹

Article Optics

Ab initio investigation of the ground and excited states of ZrO+ and NbO+

Isuru R. Ariyarathna et al.

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER (2020)

添加到收藏夹

Article Chemistry, Physical

Ab initioinvestigation of the ground and excited states of RuO+,0,-and their reaction with water

Isuru R. Ariyarathna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Weak-field ligands enable inert early transition metal oxides to convert methane to methanol: the case of ZrO

Benjamin A. Jackson et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds

Mark A. Boyer et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Selective Activation of the C-H Bond in Methane by Single Platinum Atomic Anions

Gaoxiang Liu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Physical

O-H and C-H Bond Activations of Water and Methane by RuO2+ and (NH3)RuO2+: Ground and Excited States

Nuno M. S. Almeida et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Review Chemistry, Multidisciplinary

Metal Oxides in Heterogeneous Oxidation Catalysis: State of the Art and Challenges for a More Sustainable World

Jacques C. Vedrine

CHEMSUSCHEM (2019)

添加到收藏夹

Article Chemistry, Physical

Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states

Emily E. Claveau et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO0,+,-

Nuno M. S. Almeida et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Ab initio investigation of the ground and excited states of MoO+,2+,- and their catalytic strength on water activation

Isuru R. Ariyarathna et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Technetium Stabilization in Low-Solubility Sulfide Phases: A Review

Carolyn I. Pearce et al.

ACS EARTH AND SPACE CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Technetium and Rhenium Schiff Base Compounds for Nuclear Medicine: Syntheses of Rhenium Analogues to 99mTc-Furifosmin

Jakob E. Baumeister et al.

INORGANIC CHEMISTRY (2018)

添加到收藏夹

Article Chemistry, Physical

Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state

Evangelos Miliordos et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Ligand field effects on the ground and excited states of reactive FeO2+ species

Justin K. Kirkland et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Technetium: The First Radioelement on the Periodic Table

Erik V. Johnstone et al.

JOURNAL OF CHEMICAL EDUCATION (2017)

添加到收藏夹

Review Chemistry, Physical

Heterogeneous Catalysis on Metal Oxides

Jacques C. Vedrine

CATALYSTS (2017)

添加到收藏夹

Article Chemistry, Physical

Electronic Structure and Bonding of Cobalt Monoxide, CoO, and Its Ions CoO+ and CoO-: An Ab lnitio Study

Constantine N. Sakellaris et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

添加到收藏夹

Article Chemistry, Physical

A new internally contracted multi-reference configuration interaction method

K. R. Shamasundar et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

First principles study of the ground and excited states of FeO, FeO+, and FeO-

Constantine N. Sakellaris et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0,±

Evangelos Miliordos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

添加到收藏夹

Article Chemistry, Physical

Theoretical study on the reaction of the 2Δ ground state of ZrO+ with CS2 in the gas phase

Dong-Bao Hu et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)

添加到收藏夹

Article Chemistry, Physical

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Electronic structure of vanadium oxide.: Neutral and charged species, VO0,±

Evangelos Miliordos et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

添加到收藏夹

Article Chemistry, Physical

Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions

A Berning et al.

MOLECULAR PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.