شیمى کاربردى روز

شیمى کاربردى روز

مطالعات تجربی و تئوری خواص ترمودینامیکی مخلوط سیکلوپنتانون و 1-آلکانولها

نوع مقاله : مقاله علمی پژوهشی

نویسندگان
دانشکده شیمی، گروه شیمی فیزیک، دانشگاه لرستان، خرم آباد، ایران
چکیده
از آنجایی که خواص ترمودینامیکی مخلوط مایعات، داده‌های ارزنده‌ای را برای طراحی دقیق و درست فرآیندهای صنعتی فراهم کرده و نگرش مطلوبی در زمینه درک طبیعت برهم‌کنش‌های بین مولکولی مواد ایجاد می‌کنند، از اهمیت ویژه ای برخوردارند. در این مطالعه، چگالی و ویسکوزیته مخلوط های دوتایی شامل سیکلوپنتانون + 1- پروپانول تا 1- هگزانول در دماهای مختلف (15/293 ، 15/303 ، 15/313 و 15/323 کلوین) اندازه گیری شده است و با بکارگیری مقادیر چگالی، حجم مولی فزونی (V_m^E) مخلوط ها محاسبه گردید. مقادیر منفی V_m^E برای مخلوط سیکلوپنتانون + 1- پروپانول و 1-بوتانول فقط در دمای 15/293 کلوین و مقادیر مثبت برای محلول سیکلوپنتانون + 1- پروپانول تا 1- هگزانول در تمامی دماها به دست آمده است. همچنین، انحرافات ویسکوزیته (Δη) برای سیکلوپنتانون + 1- پروپانول تا 1- هگزانول در تمام دماها منفی می باشد. نتایج نشان می‌دهد که برهمکنش های مولکولی در محلول‌های حاوی الکل‌های کوتاه زنجیر قدرت بیشتری دارند، در حالی که افزایش طول زنجیر هیدروکربنی الکل باعث ضعیف شدن نیروهای بین مولکولی می‌شود. علاوه بر این، با استفاده از مطالعات محاسباتی از اساس تشکیل پیوند هیدروژنی و قدرت آن بر اساس مقادیر انرژی برهمکنش هیدروژنی (E)، ویژگی ساختاری طول پیوند هیدروژنی (R(O…H))، داده های طیف سنجی NMR (O-H)، و مقادیر چگالی الکترونی در نقطه بحرانی پیوند هیدروژنی (BCP) بررسی شده است و حجم مولی فزونی تجربی با داده‌های محاسباتی در فاز گاز مقایسه گردید. تمامی نتایج محاسباتی کاهش قدرت پیوند هیدروژنی بین سیکلو پنتانون و 1-آلکانولها را با افزایش طول زنجیر آلکیلی تایید می کنند.
کلیدواژه‌ها
موضوعات

عنوان مقاله English

Experimental and Theoretical studies of Thermodynamics Properties of Cyclopentanone + 1-Alkanols mixtures

نویسندگان English

Razieh Sadat Neyband
Alireza Gholipour
Faculty of Chemistry, Department of Physical Chemistry, Lorestan University, Khorramabad, Iran
چکیده English

Since the thermodynamic properties of liquid mixtures provide valuable data for the accurate and proper design of industrial processes and provide a desirable perspective on understanding the nature of intermolecular interactions between materials, they are of particular importance. In this study, the density and viscosity of binary mixtures containing cyclopentanone + 1-propanol to 1-hexanol at different temperatures (293.15, 303.15, 313.15, and 323.15 K) were measured, and the excess molar volumes (V_m^E) of the mixtures were calculated using the density values. Negative V_m^E values were obtained for the cyclopentanone + 1-propanol and 1-butanol mixtures only at 293.15 K, and positive values for the cyclopentanone + 1-propanol to 1-hexanol solutions were obtained at all temperatures. Additionally, the viscosity deviations (Δη) for cyclopentanone + 1-propanol to 1-hexanol were negative at all temperatures. The results indicate that the molecular interactions in solutions containing short-chain alcohols are stronger, while the increase in the hydrocarbon chain length of the alcohol leads to a weakening of the intermolecular forces. Furthermore, computational studies were used to investigate the formation of hydrogen bonds and their strength based on the values of hydrogen bond interaction energy (E), structural characteristics of the hydrogen bond length (R(O...H)), NMR spectroscopic data (O-H), and the values of electron density at the critical point of the hydrogen bond (BCP). The experimental excess molar volumes were compared with the computational data in the gas phase. All computational results confirm the decrease in the strength of the hydrogen bond between cyclopentanone and 1-alkanols with the increase in the alkyl chain length.

کلیدواژه‌ها English

Thermodynamics properties of binary mixtures
Cyclopentanone
1-Alkanols
Ab-initio theoretical studies
Excess Volume
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