In this study, density functional theory (DFT) studies were performed to evaluate the response of the BODIPY derivative (BNDP⁻) as a gas sensor toward CO₂, COS, SO₂, SO₃, H₂S, and NH₃. The sensing ability of the BNDP⁻ interacting with the gases was described in terms of geometric, electronic, and optical properties. Results showed that the strong interactions between BNDP⁻ and the gases were ascribed to the short linkage distance and the large variation of geometries. The AIM analysis was used to shed light on the sensor mechanisms of the BNDP⁻ toward the gases. The spectroscopic properties, UV-vis absorption and fluorescence emission spectra, revealed the behavior of the interaction of BNDP⁻ with these gases. These parameters, including the compositions of the frontier molecular orbitals and the values of orbital energy gaps, indicated that the BNDP⁻ had good sensitivity toward CO₂, COS, SO₂, and SO₃.

中文翻译：

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基于二吡咯亚甲基二氟化硼衍生物的氟离子诱导气体传感器：理论研究

在本研究中，进行了密度泛函理论 (DFT) 研究以评估 BODIPY 衍生物 (BNDP ^- ) 作为气体传感器对 CO ₂、COS、SO ₂、SO ₃、H ₂ S 和 NH ₃的响应。BNDP ^-与气体相互作用的传感能力是根据几何、电子和光学特性进行描述的。结果表明，BNDP ^-和气体之间的强相互作用归因于短连接距离和几何形状的大变化。AIM 分析用于阐明 BNDP 的传感器机制^-向气体。光谱特性、紫外-可见吸收和荧光发射光谱揭示了 BNDP ^-与这些气体相互作用的行为。这些参数，包括前沿分子轨道的组成和轨道能隙的值，表明BNDP ^-对CO ₂、COS、SO ₂和SO ₃具有良好的敏感性。