The microwave spectrum of 2,4-dioxabicyclo[3.1.0]hexan-3-one期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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The microwave spectrum of 2,4-dioxabicyclo[3.1.0]hexan-3-one

Authors:	Stephen Bomar Elliott Bay H-G Kraft JW Bevan

Institution:	Chemistry Department, Texas A&M University, College Station, Texas 77843 USA

Abstract:	The R band (26.5–40 GHz) microwave spectrum of 2,4-dioxabicyclo3.1.0]hexan-3-one is reported. Rotational constants for the ground vibrational state of the common ¹²C₄¹H₄¹⁶O₃ and ¹³C₁, ¹³C₆ isotopically substituted species (the latter observed in natural abundance) have been evaluated. In addition rotational constants of the V_B = 1 to V_B = 5 quanta associated with the bending vibration of the five membered ring have been determined. A partial r_s structure has been calculated: $r(C_{1} ? C_{5}) = 1.497± 0.016 A ?, r(C_{1} ? C_{6}) = r(C_{6} ? C_{5}) = 1.522 ± 0.015 A ?$ , $∠ C_{6} C_{1} C_{5} = ∠ C_{1} C_{5} C_{6} = 60°32′ ± 1°36′, ∠ C_{1} C_{6} C_{5} = 58°′ ± 1°47′$ . With certain assumed molecular information a least squares fit yields the following parameters: $β = 68.5 ± 0.02°, r(C_{1} O_{2} = 1.408 ± 0.004 A ?$ , $∠ C_{5} C_{1} O_{2} = 105.8 ± 0.02°, ∠ C_{1} O_{2} C_{3} = 108.10 ± 0.03°$ , $∠ O_{2} C_{3} O_{4} = 112.8 ± 0.02°$ .

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