DOI: 10.1063/1.444528. Microwave spectrum, torsional barrier, and structure of BH3NH3

Microwave spectrum, torsional barrier, and structure of BH3NH3

10.1063/1.444528

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The microwave spectra of nine isotopic species of borane monoammoniate (11BH3NH3, 10BH3NH3, 11BH3ND3, 10BH3ND3, 11BD3NH3, 11BH3 15NH3, 10BH3 15NH3, 11BD2HNH3, 11BH3ND2H) have been observed. The rotational constants, centrifugal distortion constants, dipole moment, torsional barrier, and molecular geometry of borane monoammoniate were determined from these spectra. The rs structure is: BN=1.6576(16) Å, BH=1.2160(17) Å, NH=1.0140(20) Å, ∠NBH=104.69(11), ∠BNH=110.28(14). The dipole moment is 5.216(17) D. The torsional barrier about the B–N bond, V3, is 2.047(9) kcal mol−1 for 11BH3ND2H and 2.008(4) kcal mol−1 for 11BD2HNH3.

Authors 3

L. R. Thorne (first)
R. D. Suenram (additional)
F. J. Lovas (additional)

References 47 Referenced 187

10.1021/ja01627a103 / J. Am. Chem. Soc. (1955)
10.1021/ja01534a003 / J. Am. Chem. Soc. (1958)
10.1016/0009-2614(69)80114-4 / Chem. Phys. Lett. (1969)
10.1021/ja01583a074 / J. Am. Chem. Soc. (1956)
10.1021/ja01583a075 / J. Am. Chem. Soc. (1956)
{'key': '2024020922552787100_r6', 'first-page': '1', 'volume': '48', 'year': '1982', 'journal-title': 'J. Magn. Reson.'} / J. Magn. Reson. (1982)
{'key': '2024020922552787100_r7'}
{'key': '2024020922552787100_r8', 'first-page': '1', 'volume': '29', 'year': '1958', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1958)
10.1021/ic50039a003 / Inorg. Chem. (1966)
10.1021/ja00845a021 / J. Am. Chem. Soc. (1975)
10.1063/1.1725550 / J. Chem. Phys. (1964)
10.1016/0009-2614(78)85411-6 / Chem. Phys. Lett. (1978)
{'key': '2024020922552787100_r13', 'first-page': '572', 'volume': '60', 'year': '1974', 'journal-title': 'Chem. Phys.'} / Chem. Phys. (1974)
10.1016/0022-2860(73)80044-4 / J. Mol. Struct. (1973)
10.1063/1.1677036 / J. Chem. Phys. (1972)
{'key': '2024020922552787100_r16', 'volume': '1044', 'year': '1969', 'journal-title': 'J. Chem. Soc. A'} / J. Chem. Soc. A (1969)
10.1063/1.1669825 / J. Chem. Phys. (1968)
10.1016/S0020-1693(00)86712-2 / Inorg. Chem. Acta (1974)
10.1016/0009-2614(72)87016-7 / Chem. Phys. Lett. (1972)
10.1021/ja00439a018 / J. Am. Chem. Soc. (1976)
10.1063/1.1682299 / J. Chem. Phys. (1974)
10.1063/1.441886 / J. Chem. Phys. (1981)
{'key': '2024020922552787100_r23', 'first-page': '259', 'volume': '15', 'year': '1977', 'journal-title': 'Indian J. Chem. A'} / Indian J. Chem. A (1977)
10.1021/ja00505a009 / J. Am. Chem. Soc. (1979)
10.1016/0009-2614(81)85575-3 / Chem. Phys. Lett. (1981)
10.1021/ja01522a048 / J. Am. Chem. Soc. (1959)
10.1016/0040-6031(78)85066-7 / Thermochim. Acta (1978)
10.1016/0009-2614(79)80247-X / Chem. Phys. Lett. (1979)
{'key': '2024020922552787100_r29'}
10.1016/0022-1902(77)80383-7 / J. Inorg. Nucl. Chem. (1977)
10.1021/ja00544a002 / J. Am. Chem. Soc. (1980)
10.1021/ja00400a013 / J. Am. Chem. Soc. (1981)
10.1016/0022-2852(76)90133-8 / J. Mol. Spectrosc. (1976)
10.1016/0022-2852(66)90117-2 / J. Mol. Spectrosc. (1966)
{'key': '2024020922552787100_r35'}
10.1063/1.1733357 / J. Chem. Phys. (1962)
10.1016/0022-2852(72)90219-6 / J. Mol. Spectrosc. (1972)
{'key': '2024020922552787100_r38', 'first-page': '157', 'volume': '2', 'year': '1966', 'journal-title': 'Trans. Am. Cryst. Assoc.'} / Trans. Am. Cryst. Assoc. (1966)
{'key': '2024020922552787100_r39'}
10.1016/0022-2852(71)90280-3 / J. Mol. Spectrosc. (1971)
{'key': '2024020922552787100_r41'}
10.1039/qr9571100339 / Q. Rev. (1957)
10.1016/0009-2614(81)85013-0 / Chem. Phys. Lett. (1981)
10.1016/0375-9601(81)90431-X / Phys. Lett. A (1981)
{'key': '2024020922552787100_r44'}
10.1063/1.432472 / J. Chem. Phys. (1976)
10.1063/1.438464 / J. Chem. Phys. (1979)

Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:30 p.m.)
Indexed	2 months, 2 weeks ago (June 17, 2025, 12:05 p.m.)
Issued	42 years, 8 months ago (Jan. 1, 1983)
Published	42 years, 8 months ago (Jan. 1, 1983)
Published Print	42 years, 8 months ago (Jan. 1, 1983)

Funders 0

None

BibTeX

@article{Thorne_1983, title={Microwave spectrum, torsional barrier, and structure of BH3NH3}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.444528}, DOI={10.1063/1.444528}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Thorne, L. R. and Suenram, R. D. and Lovas, F. J.}, year={1983}, month=jan, pages={167–171} }

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  "abstract": "<jats:p>The microwave spectra of nine isotopic species of borane monoammoniate (11BH3NH3, 10BH3NH3, 11BH3ND3, 10BH3ND3, 11BD3NH3, 11BH3\u200915NH3, 10BH3\u200915NH3, 11BD2HNH3, 11BH3ND2H) have been observed. The rotational constants, centrifugal distortion constants, dipole moment, torsional barrier, and molecular geometry of borane monoammoniate were determined from these spectra. The rs structure is: BN=1.6576(16) \u00c5, BH=1.2160(17) \u00c5, NH=1.0140(20) \u00c5, \u2220NBH=104.69(11), \u2220BNH=110.28(14). The dipole moment is 5.216(17) D. The torsional barrier about the B\u2013N bond, V3, is 2.047(9) kcal\u2009mol\u22121 for 11BH3ND2H and 2.008(4) kcal\u2009mol\u22121 for 11BD2HNH3.</jats:p>",
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