Hydride affinities of cationic maingroup-element hydrides across the periodic table

Eva Blokker; Caroline G.T. Groen; J. Martijn van der Schuur; Auke G. Talma; F. Matthias Bickelhaupt

doi:10.1016/j.rechem.2019.100007

Hydride affinities of cationic maingroup-element hydrides across the periodic table

Eva Blokker
, Caroline G.T. Groen
, J. Martijn van der Schuur
, Auke G. Talma
, F. Matthias Bickelhaupt

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 298 K HAs of all cationic maingroup-element hydrides (XH_n–1⁺) in which we have varied the central atom X along groups 14–17 and periods 2–6. Our main purpose is to understand the emerging trends in HA values in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital (MO) theory together with a quantitative bond energy decomposition analysis (EDA).

Original language	English
Article number	100007
Journal	Results in Chemistry
Volume	1
DOIs	https://doi.org/10.1016/j.rechem.2019.100007
Publication status	Published - Jan 2019
Externally published	Yes

Keywords

Bond theory
Density functional calculations
Hydride affinities
Thermochemistry

ASJC Scopus subject areas

General Chemistry

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10.1016/j.rechem.2019.100007

Cite this

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title = "Hydride affinities of cationic maingroup-element hydrides across the periodic table",

abstract = "We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 298 K HAs of all cationic maingroup-element hydrides (XHn–1+) in which we have varied the central atom X along groups 14–17 and periods 2–6. Our main purpose is to understand the emerging trends in HA values in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital (MO) theory together with a quantitative bond energy decomposition analysis (EDA).",

keywords = "Bond theory, Density functional calculations, Hydride affinities, Thermochemistry",

author = "Eva Blokker and Groen, \{Caroline G.T.\} and \{van der Schuur\}, \{J. Martijn\} and Talma, \{Auke G.\} and Bickelhaupt, \{F. Matthias\}",

note = "Publisher Copyright: {\textcopyright} 2019 The Authors",

year = "2019",

month = jan,

doi = "10.1016/j.rechem.2019.100007",

language = "English",

volume = "1",

journal = "Results in Chemistry",

issn = "2211-7156",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Hydride affinities of cationic maingroup-element hydrides across the periodic table

AU - Blokker, Eva

AU - Groen, Caroline G.T.

AU - van der Schuur, J. Martijn

AU - Talma, Auke G.

AU - Bickelhaupt, F. Matthias

PY - 2019/1

Y1 - 2019/1

N2 - We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 298 K HAs of all cationic maingroup-element hydrides (XHn–1+) in which we have varied the central atom X along groups 14–17 and periods 2–6. Our main purpose is to understand the emerging trends in HA values in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital (MO) theory together with a quantitative bond energy decomposition analysis (EDA).

AB - We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P. One purpose of this work is to establish an intrinsically consistent set of values of the 298 K HAs of all cationic maingroup-element hydrides (XHn–1+) in which we have varied the central atom X along groups 14–17 and periods 2–6. Our main purpose is to understand the emerging trends in HA values in terms of the underlying bonding mechanism using Kohn-Sham molecular orbital (MO) theory together with a quantitative bond energy decomposition analysis (EDA).

KW - Bond theory

KW - Density functional calculations

KW - Hydride affinities

KW - Thermochemistry

UR - https://www.scopus.com/pages/publications/85099916989

U2 - 10.1016/j.rechem.2019.100007

DO - 10.1016/j.rechem.2019.100007

M3 - Article

AN - SCOPUS:85099916989

SN - 2211-7156

VL - 1

JO - Results in Chemistry

JF - Results in Chemistry

M1 - 100007

ER -

Hydride affinities of cationic maingroup-element hydrides across the periodic table

Abstract

Keywords

ASJC Scopus subject areas

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