Triplet states of the amide group. Trapped electron spectra of formamide and related molecules

Ralph H. Staley; Lawrence B. Harding; W. A. Goddard; J. L. Beauchamp

doi:10.1016/0009-2614(75)85345-0

Triplet states of the amide group. Trapped electron spectra of formamide and related molecules

Ralph H. Staley
, Lawrence B. Harding
, W. A. Goddard
, J. L. Beauchamp

California Institute of Technology

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

Abstract

Trapped electron (TE) spectra are obtained using ion cyclotron resonance detection of scavenged electrons. The lowest singlet-triplet transitions, ³(n→π^*), in formamide (HCONH₂) and N,N-dimethyl formamide (HCONMe₂) are found at vertical energies of 5.30 and 5.00 eV, respectively. An unresolved band containing the ³(π→π^*) and ³(n→3s) states appears at higher energies, centered at 6.60 and 6.00 eV, respectively. The TE spectra of formaldehyde (HCHO), acetaldehyde (MeCHO) and acetone (Me₂CO) are obtained for comparison and are used along with results from ab initio theoretical calculations in establishing assignments. Singlet-triplet transitions dominate the spectra of all of these carbonyl containing molecules, to the exclusion of low lying singlet-singlet transitions. This is in agreement with other TE spectra and the expectation that (dσ/dE) will be higher near threshold for singlet-triplet as compared to singlet-singlet transitions.

Original language	English
Pages (from-to)	589-593
Number of pages	5
Journal	Chemical Physics Letters
Volume	36
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(75)85345-0
Publication status	Published - 15 Dec 1975
Externally published	Yes

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title = "Triplet states of the amide group. Trapped electron spectra of formamide and related molecules",

abstract = "Trapped electron (TE) spectra are obtained using ion cyclotron resonance detection of scavenged electrons. The lowest singlet-triplet transitions, 3(n→π*), in formamide (HCONH2) and N,N-dimethyl formamide (HCONMe2) are found at vertical energies of 5.30 and 5.00 eV, respectively. An unresolved band containing the 3(π→π*) and 3(n→3s) states appears at higher energies, centered at 6.60 and 6.00 eV, respectively. The TE spectra of formaldehyde (HCHO), acetaldehyde (MeCHO) and acetone (Me2CO) are obtained for comparison and are used along with results from ab initio theoretical calculations in establishing assignments. Singlet-triplet transitions dominate the spectra of all of these carbonyl containing molecules, to the exclusion of low lying singlet-singlet transitions. This is in agreement with other TE spectra and the expectation that (dσ/dE) will be higher near threshold for singlet-triplet as compared to singlet-singlet transitions.",

author = "Staley, \{Ralph H.\} and Harding, \{Lawrence B.\} and Goddard, \{W. A.\} and Beauchamp, \{J. L.\}",

year = "1975",

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doi = "10.1016/0009-2614(75)85345-0",

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TY - JOUR

T1 - Triplet states of the amide group. Trapped electron spectra of formamide and related molecules

AU - Staley, Ralph H.

AU - Harding, Lawrence B.

AU - Goddard, W. A.

AU - Beauchamp, J. L.

PY - 1975/12/15

Y1 - 1975/12/15

N2 - Trapped electron (TE) spectra are obtained using ion cyclotron resonance detection of scavenged electrons. The lowest singlet-triplet transitions, 3(n→π*), in formamide (HCONH2) and N,N-dimethyl formamide (HCONMe2) are found at vertical energies of 5.30 and 5.00 eV, respectively. An unresolved band containing the 3(π→π*) and 3(n→3s) states appears at higher energies, centered at 6.60 and 6.00 eV, respectively. The TE spectra of formaldehyde (HCHO), acetaldehyde (MeCHO) and acetone (Me2CO) are obtained for comparison and are used along with results from ab initio theoretical calculations in establishing assignments. Singlet-triplet transitions dominate the spectra of all of these carbonyl containing molecules, to the exclusion of low lying singlet-singlet transitions. This is in agreement with other TE spectra and the expectation that (dσ/dE) will be higher near threshold for singlet-triplet as compared to singlet-singlet transitions.

AB - Trapped electron (TE) spectra are obtained using ion cyclotron resonance detection of scavenged electrons. The lowest singlet-triplet transitions, 3(n→π*), in formamide (HCONH2) and N,N-dimethyl formamide (HCONMe2) are found at vertical energies of 5.30 and 5.00 eV, respectively. An unresolved band containing the 3(π→π*) and 3(n→3s) states appears at higher energies, centered at 6.60 and 6.00 eV, respectively. The TE spectra of formaldehyde (HCHO), acetaldehyde (MeCHO) and acetone (Me2CO) are obtained for comparison and are used along with results from ab initio theoretical calculations in establishing assignments. Singlet-triplet transitions dominate the spectra of all of these carbonyl containing molecules, to the exclusion of low lying singlet-singlet transitions. This is in agreement with other TE spectra and the expectation that (dσ/dE) will be higher near threshold for singlet-triplet as compared to singlet-singlet transitions.

UR - https://www.scopus.com/pages/publications/0001321119

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DO - 10.1016/0009-2614(75)85345-0

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AN - SCOPUS:0001321119

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VL - 36

SP - 589

EP - 593

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5

ER -

Triplet states of the amide group. Trapped electron spectra of formamide and related molecules

Abstract

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